☆ 4.6 Article

Structural elucidation and electronic properties of two pyrazole derivatives: A combined X-ray, Hirshfeld surface analyses and quantum mechanical study

CHEMICAL PHYSICS LETTERS (2011)

Journal

CHEMICAL PHYSICS LETTERS

Volume 506, Issue 4-6, Pages 309-314

Publisher

ELSEVIER SCIENCE BV

DOI: 10.1016/j.cplett.2011.03.033

Keywords

-

Categories

Chemistry, Physical Physics, Atomic, Molecular & Chemical

Funding

DST

Ask authors/readers for more resources

Protocol

Community support

Reagent

Community support

Abstract

The crystal structures of two pyrazole derivatives, C5H10N4O2 (1), which is a neutral species and C8H12N6O3S (2), a nitrate salt, have been determined from single crystal X-ray analysis and their electronic structures were calculated at the DFT level with a detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building different supramolecular architectures. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the close contacts are associated with weak interactions and the fingerprint plots demonstrate these weak interactions. The large HOMO-LUMO energy gap indicates a high kinetic stability of both the compounds in their electron transfer. (C) 2011 Elsevier B. V. All rights reserved.

Authors

I am an author on this paper

Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6

Not enough ratings

Secondary Ratings

Novelty

-

Significance

-

Scientific rigor

-

Rate this paper

Recommended

Article Chemistry, Physical

Structural elucidation of phenoxybenzaldehyde derivatives from laboratory powder X-ray diffraction: A combined experimental and theoretical quantum mechanical study

Soumen Ghosh, Samiul Islam, Samiran Pramanik, Saikat Kumar Seth

Summary: The crystal structures of two new phenoxybenzaldehyde derivatives have been determined using X-ray powder diffraction data. The molecules are assembled into supramolecular frameworks through various intermolecular interactions. Quantum chemical calculation and Hirshfeld surface analysis are performed to analyze weak noncovalent interactions in the molecules. Bader's theory of atoms-in-molecules and theoretical Noncovalent Interaction plot index are used to describe the noncovalent interactions.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Crystallography

Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties

Ihab Shawish, Saied M. Soliman, Matti Haukka, Ali Aldalbahi, Assem Barakat, Ayman El-Faham

Summary: In this study, two new s-triazine compounds containing pyrazole/piperidine/aniline moieties were synthesized, and their molecular structures were analyzed through X-ray crystallography and Hirshfeld/DFT calculations. The intermolecular interactions and electronic properties of the compounds were investigated, revealing good correlations between calculated and experimental data.

CRYSTALS (2021)

Add to Collection

Article Chemistry, Physical

Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies

C. S. Dileep, K. M. Chandini, M. A. Sridhar, K. Ajay Kumar

Summary: Single crystal X-ray diffraction method was used to characterize the pyrazole derivatives A and B. Compound A crystallizes in the orthorhombic crystal system with space group P2 1 2 1 2 1, while compound B crystallizes in the monoclinic crystal system with space group P2 1. N-H...O and C-H...O interactions are responsible for the crystal packing in both compounds. The intermolecular interactions were validated by Hirshfeld surface analysis. Geometry optimization was performed using Density Functional Theory calculations. The electrophillic and nucleophillic regions were shown using Molecular Electrostatic Potential (MEP) map. The weak and noncovalent interactions in compounds A and B were revealed by RDG analysis.

JOURNAL OF MOLECULAR STRUCTURE (2023)

Add to Collection

Article Chemistry, Physical

Syntheses, single crystal X-ray structure, Hirshfeld surface analyses, DFT computations and Monte Carlo simulations of New Eugenol derivatives bearing 1,2,3-triazole moiety

Abdelmaoujoud Taia, Brahim El Ibrahimi, Fouad Benhiba, Muhammad Ashfaq, Muhammad Nawaz Tahir, Mohamed Essaber, Abdeljalil Aatif, Tuncer Hokelek, Joel T. Mague, Nada Kheira Sebbar, El Mokhtar Essassi

Summary: A series of 1,2,3-triazole derivatives containing the eugenol ring were synthesized using click chemistry method, characterized by NMR spectroscopy and confirmed by X-ray diffraction. Predicted spectral data were obtained using density functional theory, and closest contacts between active atoms of the compounds were identified through Hirshfeld surface analyses. Experimental results suggest compound 4 can act as a good acidic corrosion inhibitor for iron.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Synthesis, Crystal Structure Analyses, and Antibacterial Evaluation of the Cobalt(II) Complex with Sulfadiazine-Pyrazole Prodrug

Mezna Saleh Altowyan, Matti Haukka, Mohammed Salah Ayoup, Magda M. F. Ismail, Nagwan G. El Menofy, Saied M. Soliman, Assem Barakat, Mona M. Sharaf, Morsy A. M. Abu-Youssef, Amal Yousri

Summary: The complex [Co(L)(H2O)4](NO3)2 of (E)-4-(2-(3-methyl-5-oxo-1-(pyridin-2-yl)-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-N-(pyrimidin-2-yl)benzenesulfonamide was synthesized and its molecular and supramolecular structures were analyzed. The antibacterial efficacy of the complex and the free ligand were also assessed.

INORGANICS (2023)

Add to Collection

Article Chemistry, Physical

Elaboration and physicochemical elucidation of two organic cation hydrogensulfates: 2-Fluroanilinium (hydrogensulfate) monohydrate (I) and 2,6-dimethylanilinium (hydrogensulfate) monohydrate (II)

Maroua Arbi, Lamia Khedhiri, Sarra Soudani, Frederic Lefebvre, Valeria Ferretti, Cherif Ben Nasr

Summary: Two new salts were prepared and their molecular structures were determined by single crystal X-ray diffraction analysis. The crystal packing contacts were investigated using the enrichment ratio from the Hirshfeld surface analysis. The salts were also characterized by solid-state NMR and infrared spectroscopy.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Syntheses, crystal structures, luminescence, Hirshfeld surface analyses and thermal properties of biphenyl carbazole derivatives

Gui-Mei Tang, Yu-Rong Xi, Wen-Chao Sun, Yong-Tao Wang, Ming-Hui Kang, Xiang Gao

Summary: Two biphenyl carbazole-based derivatives, compound 1 and compound 2, were synthesized and characterized. Both compounds showed high thermal stabilities and exhibited various intermolecular packing interactions. The maximum absorption peaks and thermal decomposition temperatures were different for each compound, with distinct intermolecular contacts responsible for the maximal bands.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives

B. Pramodh, K. N. Chethan Prathap, M. K. Hema, Ismail Warad, N. K. Lokanath

Summary: Three novel thiophene derivatives containing benzenesulfonyl hydrazide were synthesized and characterized using various spectroscopic techniques. Intermolecular hydrogen bonds formed different supramolecular motifs, with dispersion energy being dominant in all compounds. The derivatives exhibited antibacterial activity against both Staphylococcus aureus and Escherichia coli.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses

Andre G. de A. Fernandes, Rommel B. Viana, Rodolfo Moreno-Fuquen, Claudia C. Gatto, Ernesto S. Lang, Marcel Z. Modolo, Amandha K. Silva, Sebastiao S. Lemos, Adelheid Hagenbach, Ulrich Abram, Victor M. Deflon

Summary: Three new neutral oxorhenium(V) complexes were synthesized with a ligand containing 5-hydroxy-3-methyl-5-phenylpyrazoline-1-(S-benzyldithiocarbazate). The structures, conformational stability, and electronic properties of these complexes were thoroughly investigated.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Chemistry, Physical

Synthesis, crystal structure and supramolecular analysis of chlorendic acid derivatives

Hemat M. Dardeer, Mohamed Y. Mahgoub, Joao Ferreira da Silva, Elghareeb E. Elboray

Summary: A set of new N-substituted chlorindylimides and a chlorendic acid sodium-coordination polymer were synthesized, with the crystal networks explored based on Hirshfeld surface analysis showing the involvement of chlorine atoms in at least 70% of the total intermolecular interactions. The predominance of Cl···Cl interactions over C-H···Cl interactions is due to the structural features of the incorporated imide, resulting in the formation of a sodium 1D-polymer.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

New 1,2,3-triazole containing benzimidazolone derivatives: Syntheses, crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, DFT calculations, anti-corrosion property anticipation, and antibacterial activities

Asmaa Saber, El Hassane Anouar, Ghizlane Sebbar, Brahim El Ibrahimi, Mohamed Srhir, Tuncer Hokelek, Joel T. Mague, Lhoussaine El Ghayati, Nada Kheira Sebbar, El Mokhtar Essassi

Summary: A new series of triazole derivatives containing a benzimidazolone moiety were synthesized using 1,3-dipolar cycloaddition and click chemistry, with their structures characterized and confirmed by spectroscopy and X-ray crystallography. The compounds showed promising anti-corrosion properties for iron and exhibited antibacterial activities against various microbial strains.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Synthesis, structure elucidation, Hirshfeld surface analysis, DFT, molecular docking and Monte Carlo simulation of new quinoline-4-carboxylate derivatives

Sonia Hayani, Aravazhi Amalan Thiruvalluvar, Yassir Filali Baba, Youssef Kandri Rodi, Sundaram Muthunatesan, Fouad Ouazzani Chahdi, Joel T. Mague, Brahim El Ibrahimi, El Hassane Anouar, Nada Kheira Sebbar, El Mokhtar Essassi

Summary: A series of new 2-oxo-1,2-dihydroquinoline-4-carboxylate derivatives have been synthesized and characterized, with analyses including structural confirmation, protein affinity studies, and crystal structure determination. The results indicate that some compounds demonstrate good protective properties.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Synthesis, structure elucidation, Hirshfeld surface analysis, energy frameworks and DFT studies of novel ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA)

K. M. Chandini, Fares Hezam Al-Ostoot, T. N. Lohith, Murad Q. A. Al-Gunaid, Basheer M. Al-Maswari, M. A. Sridhar, Shaukath Ara Khanum

Summary: The compound ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA) has been synthesized and characterized. The molecular structure was confirmed by X-ray diffraction. The compound exhibits C-H center dot center dot center dot O type of intermolecular interaction and is stabilized by C-H center dot center dot center dot pi and pi - pi interaction. The energy frameworks show that dispersion energy is predominant. The energy gap between the molecular orbitals HOMO and LUMO in different phases is calculated. The charge distribution and noncovalent interactions in the molecule are analyzed.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Green & Sustainable Science & Technology

New Bis-Pyrazole-Bis-Acetate Based Coordination Complexes: Influence of Counter-Anions and Metal Ions on the Supramolecular Structures

Afaf Oulmidi, Smaail Radi, Haralampos N. Miras, Nayarassery N. Adarsh, Yann Garcia

Summary: A new flexible bis-pyrazol-bis-acetate ligand was synthesized and used to obtain three coordination complexes. The X-ray diffraction analysis revealed diverse supramolecular structures in these complexes, influenced by the coordination environments of different metal ions and various anions. The qualitative and quantitative analysis of supramolecular interactions was explored using Hirshfeld surface analysis.

SUSTAINABILITY (2021)

Add to Collection

Article Chemistry, Physical

Syntheses, crystal structures, hirshfeld surface analyses and electrochemical etoposide/camptotechin sensor applications of acetaldehyde oxime derivatives

Cansu Topkaya, Sema Aslan, Tuncer Hokelek, Tolga Gokturk, Sultan Kincal, Derya Bal Altuntas, Ramazan Gup

Summary: Two oxime compounds were synthesized and their crystal structures analyzed. The crystal packings were determined by hydrogen bonding and van der Waals interactions, suggesting potential use of these compounds in sensor applications.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Molecular electrostatic potential and atoms-in-molecules analyses of the interplay between -hole and lone pair•••/X-H•••/metal••• interactions

Antonio Bauza, Saikat Kumar Seth, Antonio Frontera

JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Screening polymorphism in a Ni(II) metal-organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

Saikat Kumar Seth, Antonio Bauza, Antonio Frontera

CRYSTENGCOMM (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Pb center dot center dot center dot X (X = N, S, I) tetrel bonding interactions in Pb(II) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations

Ghodrat Mahmoudi, Saikat Kumar Seth, Antonio Bauza, Fedor I. Zubkov, Atash V. Gurbanov, Jonathan White, Vladimir Stilinovic, Thomas Doert, Antonio Frontera

CRYSTENGCOMM (2018)

Add to Collection

Article Chemistry, Multidisciplinary

On the importance of Pb•••X (X = O, N, S, Br) tetrel bonding interactions in a series of tetra- and hexa-coordinated Pb(ii) compounds

Saikat Kumar Seth, Antonio Bauza, Ghodrat Mahmoudi, Vladimir Stilinovic, Elena Lopez-Torres, Guillermo Zaragoza, Anastasios D. Keramidas, Antonio Frontera

CRYSTENGCOMM (2018)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Synthesis, structure, and biological properties of a Co(II) complex with tridentate Schiff base ligand

Kalyanmoy Jana, Somnath Das, Tithi Maity, Maidul Hossain, Subhas Chandra Debnath, Bidhan Chandra Samanta, Saikat Kumar Seth

JOURNAL OF COORDINATION CHEMISTRY (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Bipolar behaviour of salt-bridges: a combined theoretical and crystallographic study

Saikat Kumar Seth, Antonio Bauza, Antonio Frontera

NEW JOURNAL OF CHEMISTRY (2018)

Add to Collection

Review Chemistry, Inorganic & Nuclear

Tetrel bonding interactions at work: Impact on tin and lead coordination compounds

Antonio Bauza, Saikat Kumar Seth, Antonio Frontera

COORDINATION CHEMISTRY REVIEWS (2019)

Add to Collection

Article Crystallography

Supramolecular Assemblies in Pb(II) Complexes with Hydrazido-Based Ligands

Ghodrat Mahmoudi, Saikat Kumar Seth, Fedor Zubkov, Elena Lopez-Torres, Alessia Bacchi, Vladimir Stilinovic, Antonio Frontera

CRYSTALS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives

Tripti Mandal, Sudipta Pathak, Arka Dey, Md Maidul Islam, Saikat Kumar Seth, Abdulla Al Masum, Joaquin Ortega-Castro, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay

ACS OMEGA (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties

Tripti Mandal, Arka Dey, Saikat Kumar Seth, Joaquin Ortega-Castro, Arnold L. Rheingold, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay

ACS OMEGA (2020)

Add to Collection

Article Crystallography

Novel Pb(II) Complexes: X-Ray Structures, Hirshfeld Surface Analysis and DFT Calculations

Ghodrat Mahmoudi, Saikat Kumar Seth, Antonio Bauza Riera, Fedor Ivanovich Zubkov, Antonio Frontera

CRYSTALS (2020)

Add to Collection

Article Chemistry, Physical

Quantitative insights into the crystal structure of a mixed-ligand Co(III) complex: Experimental and theoretical studies

Suparna Tripathi, Anowar Hossain, Saikat Kumar Seth, Subrata Mukhopadhyay

JOURNAL OF MOLECULAR STRUCTURE (2020)

Add to Collection

Article Chemistry, Physical

Diverse structural assemblies of a series of ninhydrin derivatives: Quantitative analyses from experimental and theoretical studies

Yeshwinder Saini, Sheena Mahajan, Kamal K. Kapoor, Geeta Hundal, Saikat Kumar Seth

Summary: Three ninhydrin derivatives (2-4) were synthesized and characterized by single crystal X-ray diffraction. The solid-state structures of these compounds show various intermolecular interactions, including C-H ... π, π-π, and lone-pair ... π interactions. The analysis through Hirshfeld surface reveals both similarities and differences in these interactions among the compounds.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts

Tripti Mandal, Arka Dey, Sudipta Pathak, Md. Maidul Islam, Saugata Konar, Joaquin Ortega-Castro, Saikat Kumar Seth, Partha Pratim Ray, Antonio Frontera, Subrata Mukhopadhyay

RSC ADVANCES (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization

Anowar Hossain, Arka Dey, Saikat Kumar Seth, Partha Pratim Ray, Pablo Ballester, Robin G. Pritchard, Joaquin Ortega-Castro, Antonio Frontera, Subrata Mukhopadhyay

ACS OMEGA (2018)

Add to Collection

Correction Chemistry, Physical

Preparation and application of high performance PVDF/ PS electrospinning film-based triboelectric nanogenerator (vol 813, 140276, 2023)

Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character

Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna

Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Phosphoborane nanosheets as a sensing element for liquefied petroleum gas - A first-principles study

V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli

Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Analysis of Ca+(2S) + HD (v0=0, j0=0) → CaH plus /CaD plus plus D/H reaction dynamics using time-dependent wave packet method

Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen

Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Silicon-Carbon nanofiber composite film for supercapacitor applications

Keshab Pandey, Hae Kyung Jeong

Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Effects of surface polar unit densities on evaporation of nanosized water aggregation

Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu

Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

High-performance triphylite-NaFePO4 synthesized by solvothermal sodium insertion process for sodium-ion batteries

Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang

Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Density functional theory of NO2 and N2O adsorption on the transition metal modified TiO2 surface

Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao

Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Carbon nanobracelets

Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik

Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Investigation of Ce-based buffer layers on electrochemical performance of YSZ-based symmetric solid oxide fuel cells

Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian

Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

A VUV photoionization study on the gas-phase synthesis of the first five-membered carbon ring-C7H6 isomers

Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao

Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Aspect ratio and quantum confinement tunable giant Two-Photon absorption from 1D CsPbI3 perovskite nanorods

Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray

Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Novel method for the prediction of distribution and elution characteristic of several drugs in cellulose diacetate-water system: Interaction between mixed solvent and cellulose diacetate

Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim

Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

A potential energy surface of spectroscopic accuracy for a lithium clusters

Gabriella E. Ravin, E. Curotto

Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

Article Chemistry, Physical

Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance

Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song

Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.

CHEMICAL PHYSICS LETTERS (2024)

Add to Collection

© Peeref 2019-2024. All rights reserved.