Article
Chemistry, Multidisciplinary
David Dunlop, Lucie Ludvikova, Ambar Banerjee, Henrik Ottosson, Tomas Slanina
Summary: In this study, the authors propose a model explaining the photophysical properties of an archetypal anti-Kasha fluorophore, azulene, based on its ground- and excited-state (anti)aromaticity. The model reveals that the anti-Kasha properties of azulene result from the contrasting (anti)aromaticity of its first and second singlet excited states and an easily accessible antiaromaticity relief pathway of the first singlet excited state. This explanation of the fundamental cause of anti-Kasha behavior may pave the way for new classes of anti-Kasha fluorophores and materials with long-lived, high-energy excited states.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Martin Mrovec, Peter M. W. Gill
Summary: In this study, we used self-consistent field calculations to constrain the π electrons to highly localized molecular orbitals in polyacenes and simple polyacene analogs. The energetic cost of localizing the π electrons in polyacenes was found to be high, and the use of localized models led to overestimation of the predicted hydrogenation energies. The results indicate that the chemistry of polyacenes can be well described using highly localized models of the π electrons.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Editorial Material
Chemistry, Multidisciplinary
Marti Gimferrer, Sergi Danes, Eva Vos, Cem B. Yildiz, Ines Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada
Summary: In a recent article, Pan and Frenking challenged our assignment of the oxidation state of low valent group 2 compounds. In our reply, we demonstrate that our assignment of Be(+2) and Mg(+2) oxidation states in Be(cAAC(Dip))(2) and Mg(cAAC(Dip))(2) is consistent with our data and provide numerical proof to refute some of the arguments made by Pan and Frenking. We also argue that indicators based on natural orbitals for chemical valence (NOCV) are more reliable than the criterion of the lowest orbital interaction energy in the energy decomposition analysis (EDA) method.
Article
Physics, Multidisciplinary
Sadia Khalid, Sana Javed, Lubna Sherin, Muhammad Kamran Siddiqui, Muhammad Tahir Hussain, Shanzah Anzar
Summary: This article mainly focuses on the computation of degree based topological indices of the drug Astragaloside IV and the construction of a network of the indices. The objective is to detect subnetworks of the network and identify the master regulator in each module, which can help researchers investigate the physio-chemical characteristics of Astragaloside IV.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Biochemistry & Molecular Biology
Eric D. Glendening, Frank Weinhold
Summary: The study demonstrates the robustness, consistency, and accuracy of Linus Pauling's qualitative concepts of directional hybridization and resonance delocalization across all modern computational quantum chemistry methods using NBO and NRT analysis tools.
Article
Chemistry, Physical
Yang Wang
Summary: This study introduces an efficient quantitative resonance theory to overcome the limitations of the MO methods, offering insights into complex chemical problems such as hydrogen bonding and Diels-Alder reactions. The method is insensitive to the basis set employed and provides valuable information about bonding systems mixing both sigma and pi electrons.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
History & Philosophy Of Science
Peter Lang
Summary: This paper introduces the concept of bond order and its correlation with covalent bond energy. Simple expressions are proposed to calculate the energy of homo-nuclear and hetero-nuclear bonds using bond order. Comparison with literature values shows a high agreement between calculated and experimental values in the majority of cases. Bond order reveals the strength and number of bonds in both homo-nuclear and hetero-nuclear covalent bonds.
FOUNDATIONS OF CHEMISTRY
(2023)
Article
Mathematics
Xiujun Zhang, Muhammad Naeem, Abdul Rauf, Adnan Aslam, Zafar Iqbal, Abudulai Issa
Summary: This study investigates the topological descriptors of Ge-Sb-Te superlattice structure and their relevance to the chemical and biological activity. Understanding these descriptors is crucial for assessing the properties of this new electronic material.
JOURNAL OF MATHEMATICS
(2022)
Review
Multidisciplinary Sciences
Dan Li, Jinlong Yang, Longjiu Cheng
Summary: Aromaticity is a crucial concept in chemistry, but there is currently no unified understanding for systems with conjugated sp(2) carbon. In this study, a superatomic-molecule theory is proposed to establish a generalized electron rule for various conjugated hydrocarbons, fullerenes, and 2D periodic materials. The theory considers polycyclic conjugated hydrocarbons and C-60 as superatomic molecules composed of bonded superatoms, leading to local aromaticity. Electron localization in superatomic molecules resembles classical valence bond theory. The proposed theory also predicts two 2D superatomic crystals with significant band gaps, despite the presence of conjugated and delocalized pi electrons. It provides a generalized chemical insight into local aromaticity and can be evaluated using superatomic Lewis structures. The theory serves as a unified language for aromaticity in diverse p-conjugated systems.
NATIONAL SCIENCE REVIEW
(2023)
Article
Chemistry, Physical
Pattath D. Pancharatna, Sohail H. Dar, Unmesh D. Chowdhury, Musiri M. Balakrishnarajan
Summary: The classical bonding theory ignores the energy and size differences of the valence atomic orbitals of boron, and the sp dissonance phenomenon plays a crucial role in boron bonding.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Sara Fernandez-Moyano, Marconi N. Penas-Defrutos, Camino Bartolome, Pablo Espinet
Summary: Analysis of bonding contributions in transition metal complexes [(MCp)-Cp-III*(L)XY] (M = Rh, Ir; Cp* = C5Me5; L = CO, CN-, CNR) revealed a variety of new interactions, including direct lateral donations and hybrid donations, accounting for approximately 20% of the electron donation to the pi*(CO) orbitals.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Krzysztof K. Zborowski, Jordi Poater
Summary: This study comprehensively investigated the properties of pyrrole and pyridine molecules under different hydration levels using density functional theory. It focused on hydrogen bond formation with single water molecules or clusters, as well as the impact of solvation on the aromaticity of the molecules.
Article
Biochemistry & Molecular Biology
Giovanni La Penna, Davide Tiana, Paolo Giannozzi
Summary: The study presents a method to quickly compute delocalization indices for all atomic pairs while maintaining the same wave function representation as compute-intensive DFT calculations. By integrating this method into Quantum ESPRESSO, a description of covalent bonds can be recovered from the wave function representation.
Article
Mathematics, Applied
Jianwei Du, Xiaoling Sun
Summary: This paper presents extremal results on bond incident degree indices of chemical trees with a fixed order and a fixed number of leaves, and applies these results to other well-known topological indices.
APPLIED MATHEMATICS AND COMPUTATION
(2024)
Article
Chemistry, Multidisciplinary
Mohammad Taghiboroujerdi, Zohreh Mirjafary, Hamid Saeidian
Summary: In this study, the computational investigation of cyclopentadiene hyperconjugative aromaticity on the anomeric carbon atom of piperidine derivatives was conducted. The results show that the anomeric effect induces substantial aromaticity in cyclopentadiene.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Dinara S. Shapenova, Alexey A. Shiryaev, Michael Bolte, Mercedes Kukulka, Dariusz W. Szczepanik, James Hooper, Maria G. Babashkina, Ghodrat Mahmoudi, Mariusz P. Mitoraj, Damir A. Safin
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Mathematics, Applied
Mateusz Snamina, Emil J. Zak
OPEN SYSTEMS & INFORMATION DYNAMICS
(2020)
Article
Chemistry, Multidisciplinary
Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Sola
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Editorial Material
Chemistry, Multidisciplinary
Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Sola
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Multidisciplinary
Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Munoz-Castro, Miquel Sola
Summary: The study explores the C-13 NMR spectroscopy and aromatic behavior of a unique non-IPR hydrofullerene, C-2v C66H4, revealing its distinct features compared to C-60 and its increased aromaticity under specific orientations of the external field.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj, Damir A. Safin
Summary: This work discusses the solvent-induced complexation properties of a N2S2 tetradentate bis-thiosemicarbazone ligand towards nickel(II), resulting in the formation of two different mononuclear homoleptic complexes. The crystal structures of these complexes reveal unique seesaw coordination geometries and a variety of intermolecular interactions, such as N-H···S and C-H···Ni preagostic interactions. Additionally, the electron density analysis suggests a weak σ-metalloaromatic character around the nickel(II) atom.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Dariusz W. Szczepanik
Summary: In this study, the first thorium-thorium bond in a crystalline cluster prepared under normal experimental conditions was reported. The presence of two delocalized paired electrons and a sigma-aromatic three-center two-electron bond in the isolated actinide cluster was confirmed. However, further investigation revealed that the previously observed inelastic scattering bands attributed to thorium-thorium vibrations actually represented the combination of Th-Cl stretching and Th-Cl-Th bending modes, establishing the existence of an unprecedented multicenter charge-shift bonding structure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Sola, Henrik Ottosson
Summary: Several fully pi-conjugated macrocycles with puckered or cage-type structures were found to exhibit aromatic character. However, they should be described as 2D-aromatic-in-3D structures rather than truly 3D-aromatic compounds. Their aromaticity comes from the fulfillment of specific rules and is related to naphthalene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Hong-Lei Xu, Nikolay Tkachenko, Dariusz W. Szczepanik, Ivan A. Popov, Alvaro Munoz-Castro, Alexander Boldyrev, Zhong-Ming Sun
Summary: Investigating the structural transformations from atomic clusters to bulk materials is challenging. In this study, the authors synthesized and characterized a germanium cluster Ge-24(4-), and found that electron delocalization plays a vital role in its formation and stabilization.
NATURE COMMUNICATIONS
(2022)
Correction
Biochemistry & Molecular Biology
Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj, Damir A. Safin
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Chemistry, Organic
Weixuan Zeng, Dariusz W. Szczepanik, Hugo Bronstein
Summary: This review focuses on indolonaphthyridine (IND) derivative chromophores and their ability to undergo singlet fission with superior ambient stability. The research explores the excited-state Huckel-aromatic and diradical characters and provides a feasible design strategy for other scaffolds to undergo singlet fission and excited-state aromaticity.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Henric Steffenfauseweh, Dennis Rottschaefer, Yury V. Vishnevskiy, Beate Neumann, Hans-Georg Stammler, Dariusz W. Szczepanik, Rajendra S. Ghadwal
Summary: A bordeaux-red solid compound based on an anionic dicarbene (ADC) with a central six-membered C4Sb2 ring is reported. The compound undergoes 2 e-oxidation to form a brick-red solid with unpaired electrons and lone pairs. The diradical character of the compound is calculated to be 36-39% according to different methods.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Kazuki Nakanishi, Leonardo I. Lugo-Fuentes, Jun Manabe, Ronghao Guo, Soichi Kikkawa, Seiji Yamazoe, Kenji Komaguchi, Shoko Kume, Dariusz W. Szczepanik, Miquel Sola, J. Oscar C. Jimenez-Halla, Sadafumi Nishihara, Kazuyuki Kubo, Masaaki Nakamoto, Yohsuke Yamamoto, Tsutomu Mizuta, Rong Shang
Summary: This work reports the oxidation behavior of an all-carbon-ligated iridium complex and successfully synthesizes a high-valent iridium complex bearing a CCCC-tetradentate ligand. These results close a synthetic gap for carbon-ligated iridium complexes and demonstrate the electronic tuning potential of organic pi ligands for unusual electronic properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Ghodrat Mahmoudi, Vali Alizadeh, Alfonso Castineiras, Farhad Afkhami, Mariusz P. Mitoraj, Dariusz W. Szczepanik, Irina A. Konyaeva, Koen Robeyns, Damir A. Safin
Summary: This study reports on the design, structure, spectroscopic and computational characterization of two new quasi-aromatic Mobius chelate coordination compounds. These compounds were synthesized from Cd(NO3)(2)center dot 4H(2)O and a bulky helical organic ligand derived from benzildihydrazone and 2-pyridinecarboxaldehyde (L). The crystal structures and optical properties of these compounds were investigated.
Article
Chemistry, Multidisciplinary
Weixuan Zeng, Ouissam El Bakouri, Dariusz W. Szczepanik, Hugo Bronstein, Henrik Ottosson
Summary: This study presents a revised theoretical analysis to design new organic chromophores based on Huckel aromaticity, showing the potential of manipulating excited state energy levels by adjusting substituents. Improved understanding of aromatic characters allows for a feasible design strategy to vary excited state energy levels by tuning the number and nature of Huckel-aromatic units. The complications and pitfalls of excited state aromaticity and antiaromaticity concepts are highlighted, emphasizing the need to link quantitative results with qualitative theoretical analysis.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
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)
