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.
Article
Chemistry, Physical
Xiaojun Li, Shuna Li, Jun Lu, Hongjiang Ren, Mengqi Zhang, Wangdi Zhang
Summary: In this study, the chemical stabilities, bonding character, electronic properties, and electronic transitions of perfluorocubane were systematically explored using density functional theory calculations. The results showed that the C8F8 molecule has high chemical stability and a special electronic structure, capable of generating a radical anion with an electron hosted inside the cubane frame. The induced ring currents revealed that perfluorocubane exhibits an overall small diamagnetic current supported by anisotropy of the current-induced density and gauge-including magnetically induced currents. Furthermore, the main electronic transitions of perfluorocubane were found to come from the surface of the cubic frame to its inner structure. Therefore, perfluorocubane can be recognized as a small electron acceptor material with special electron-carrying capacity, which will promote further applications of novel conducting and semiconducting materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Liyuan Qin, Yan-Ying Huang, Botao Wu, Jinliang Pan, Junfang Yang, Jing Zhang, Guangchao Han, Suyu Yang, Liangliang Chen, Zheng Yin, Yilin Shu, Lang Jiang, Yuanping Yi, Qian Peng, Xiong Zhou, Cheng Li, Guanxin Zhang, Xi-Sha Zhang, Kai Wu, Deqing Zhang
Summary: Non-benzenoid polycyclic aromatic hydrocarbons (PAHs) have unique properties and synthesis challenges. We report the synthesis of a non-benzenoid isomer, diazulenorubicene (DAR), which contains two sets of 5/7/5 membered rings. The newly formed five membered rings switch the aromaticity and result in p-type semiconducting properties in compound DAR-TMS. Further extension to larger non-benzenoid PAHs with 19 rings was achieved through on-surface chemistry.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Organic
Erlong Li, Mengjia Jin, Ruijun Jiang, Lei Zhang, Yanli Zhang, Meiyan Liu, Xiaoming Wu, Xuguang Liu
Summary: Boron/nitrogen-doped fluoranthenes, a new class of BN-doped cyclopenta-fused polycyclic aromatic hydrocarbons, were synthesized via pyrrolic-type nitrogen directed C-H borylation. Regioselective bromination of BN-fluoranthene (3a) gave mono- and dibrominated BN-fluoranthenes. The halogenated BN-fluoranthene (3b) can undergo various further cross-coupling reactions to deliver a series of BN-fluoranthenes. Moreover, incorporating BN unit into fluoranthene resulted in a wider HOMO-LUMO energy gaps. The aromaticities of the BN-fluoranthene were shown by computational studies.
Article
Chemistry, Organic
Timothy K. Dickens, Roger B. Mallion
Summary: A comparison was made between two calculated magnetic properties of a newly synthesized 24-ring corannulene-dibenzobistetracene hybrid (Corannulene-DBT), showing agreement in 18 out of 24 rings. This demonstrates the surprising ability of the HLPM approach to reproduce complex patterns of current in large polycyclic hydrocarbons.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Zeyu Liu, Xia Wang, Tian Lu, Jiaojiao Wang, Xiufen Yan, Yang Wu, Jingbo Xu
Summary: A novel figure-of-eight nanohoop with two strained oligoparaphenylenes (OPPs) was designed to collect and stabilize new allotropic carbon cyclo[18]carbon (C-18) through molecular assembly. The host-guest complexes of C-18 and OPP can spontaneously form at ambient temperature through molecular dynamics simulations. The non-covalent interaction between C-18 and OPP is characterized by van der Waals attraction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Oleksandr Kysliak, Simon H. F. Schreiner, Niklas Grabicki, Phil Liebing, Florian Weigend, Oliver Dumele, Robert Kretschmer
Summary: Many chemicals known today have aromaticity, which is achieved through the delocalization of pi-electrons in a ring structure. We report the synthesis of a dipotassium cyclopentagallene, a rare example of a five-membered aromatic ring stabilized by only two pi-electrons. Experimental and computational data confirm its aromatic character.
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
Chemistry, Multidisciplinary
Bing Xu, Helmut Beckers, Haoyu Ye, Yan Lu, Juanjuan Cheng, Xuefeng Wang, Sebastian Riedel
Summary: The cleavage of the triple bond of N-2 by fluoroborylene was successfully achieved in a low-temperature N-2 matrix, resulting in the formation of novel species characterized by their matrix infrared spectra and quantum-chemical calculations. The puckered four-membered-ring B2N2 complex shows a delocalized aromatic two-electron p-system in conjugation with the exo-cyclic fluorine pi lone pairs, which may contribute to a rational design of catalysts based on borylene for artificial dinitrogen activation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Bing Xu, Helmut Beckers, Haoyu Ye, Yan Lu, Juanjuan Cheng, Xuefeng Wang, Sebastian Riedel
Summary: The research successfully cleaved the triple bond of N-2 by fluoroborylene (:BF) in a low-temperature N-2 matrix, forming novel species that may contribute to the design of catalysts based on borylene for artificial dinitrogen activation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu
Summary: In this study, mislinked expanded porphyrins and boron-dipyrromethenes-based mislinked expanded porphyrins with -BF2 group were investigated for their second-order nonlinear optics behaviors. The results indicate that the incorporation of -BF2 group enhances the hyper-Rayleigh scattering effect significantly.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Organic
Gabrielle Warren, Joshua E. Barker, Lev N. Zakharov, Michael M. Haley
Summary: In this study, four naphthothiophene-fused s-indacene isomers were reported, with one showing higher antiaromaticity compared to the parent s-indacene. Computational analysis and experimental techniques such as nuclear magnetic resonance spectroscopy, X-ray crystallography, ultraviolet-visible spectrophotometry, and cyclic voltammetry were used to confirm this surprising finding, highlighting the unique properties of this heterocycle-fused s-indacene molecule.
Article
Chemistry, Multidisciplinary
Dage Sundholm, Maria Dimitrova, Raphael J. F. Berger
Summary: The article provides an overview of the molecular response to external magnetic fields perturbing quantum mechanical systems, discussing state-of-the-art methods for calculating magnetically-induced current-density susceptibilities and the properties of current-density susceptibilities. The review also covers the theory of spin-current densities, the magnetic ring-current criterion for aromaticity, and the recently reported theory of antiaromaticity, applied to molecular magnetic properties with examples of twisted and toroidal molecules.
CHEMICAL COMMUNICATIONS
(2021)
Letter
Chemistry, Multidisciplinary
Jie-Ren Deng, David Bradley, Michael Jirasek, Harry L. Anderson, Martin D. Peeks
Summary: This research refutes a previous conclusion and provides experimental evidence for the global aromaticity of the oxidation states of a butadiyne-linked six-porphyrin nanoring. NMR data directly reveal the presence of ring currents, alleviating the need for analysis by density functional theory (DFT). DFT calculations support the experimental results.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Letter
Chemistry, Multidisciplinary
Irene Casademont-Reig, Luis Soriano-Agueda, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard Matito
Summary: This article challenges our conclusions on the aromaticity of a six-porphyrin nanoring linked by a butadiyne, based on experimental H-1-NMR data and calculations using the BLYP35 functional. The authors caution against relying solely on BLYP35 and argue that the indirect evidence of ring current from experimental H-1-NMR data is not a definitive proof of aromaticity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Medicinal
Afshan Mohajeri, Akbar Omidvar, Hengameh Setoodeh
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2019)
Article
Chemistry, Physical
Afshan Mohajeri, Maryam Sotudeh
JOURNAL OF ALLOYS AND COMPOUNDS
(2019)
Article
Chemistry, Physical
Afshan Mohajeri, Azadeh Yeganeh Jabri
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Nasimeh Lari Dashti, Afshan Mohajeri
Summary: This study aims to optimize the catalytic activity of carbon-based materials by engineering their morphological structure. It was found that the snow-like morphology exhibited remarkable catalytic activity, while other morphologies such as triangulene and square were effective in promoting acidic hydrogen evolution.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Farideh Rezaei, Afshan Mohajeri
Summary: Controlling the hole mobility is crucial for maximizing the performance of perovskite solar cells (PSCs). Through systematic investigation, it was found that introducing a vinyl group as the connecting pi-bridge can effectively increase the hole mobilities of the designed hole transport materials (HTMs). Among the studied compounds, the combination of benzophenone core acceptor with para-methoxy TPA terminals via the vinyl bridge showed the most promising features in terms of hole mobility.
Article
Chemistry, Physical
Afshan Mohajeri, Sholeh Mahmoudi Dehkohneh
Summary: The development of industrialisation has led to an increase in heavy metals, anionic, and harmful gases in the environment. Functionalised materials have been widely studied for their cost-effectiveness and high efficiency in capturing water and air pollutants. In this study, the use of silicon-based nanoclusters for selective capturing of environmental pollutants was investigated. The results showed that the pristine cluster exhibited high sensitivity and selectivity towards specific pollutants.
Article
Chemistry, Inorganic & Nuclear
Sepehr Nafissi, Nasim Hassani, Afshan Mohajeri
Summary: This study investigates the sequential hydrogen loading process of Ti-11, binary Ti10V, and Ti6VAl4 alloy clusters to understand the effect of alloying on the hydrogen adsorption mechanism. The results show that the adsorption behavior is similar among pure and alloy clusters, with three phases of adsorption. However, the adsorption energies of Ti6VAl4 are much smaller, making it a suitable hydrogen storage medium at ambient temperature and pressure.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Chemistry, Physical
Nasimeh Lari Dashti, Afshan Mohajeri
Summary: During seawater electrolysis, the electrocatalytic behavior of various coordinated square-planar N4 templates was investigated. The reactivity and selectivity of perfect and defective substrates towards oxygen evolution, chlorine evolution, and hydrogen evolution reactions were evaluated. It was found that defective substrates generally exhibited better performance, although in some cases, vacancy defects hindered catalytic efficiency. Mechanistic investigations revealed the potential preference for chlorine gas evolution via the OCl intermediate.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Afshan Mohajeri, Maryam Soltani
Summary: In this study, a new class of donor-acceptor frameworks with enhanced nonlinear optical properties was designed using superalkalis and various sizes of boron clusters. The electronic, linear, and nonlinear optical properties of these assemblies were systematically studied, revealing that the second harmonic generation process had a stronger nonlinear response than the electro-optic Pockel's effect at a specific experimental frequency.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Afshan Mohajeri, Tahere Kheshti
Summary: This study focuses on improving the photophysical properties of boron-dipyrromethene (BODIPY) and its analogous compounds for dye-sensitized solar cells (DSSCs) through phenyl substitution and benzene fusing. Theoretical calculations were performed to determine the structural, electronic, optical, and photovoltaic properties of the modified dyes. The results showed that extending the conjugation length and incorporating both modifications had a synergistic effect, significantly improving the power conversion efficiency and electron mobility of the DSSCs.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Azadeh Yeganeh Jabri, Afshan Mohajeri
Summary: This study investigates the photo-induced switching behavior of mixed-metal Fe-M (M = Co, Ni, Cu) formate as a reversible strategy for capturing nitric oxide (NO), showing the effect of photoexcitation on the magnetic properties and interaction with NO. It suggests efficient application of nickel-doped Fe-BTC MOFs for capturing NO and demonstrates a switching behavior between physisorption and chemisorption under UV-Vis irradiation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Soode Amigh, Afshan Mohajeri
Summary: Coronene-based quantum dots have been investigated as potential carriers for loading and controlled release of doxorubicin drug. The enthalpy changes indicate energetically favorable adsorption of the drug on different coronene carriers. The designed drug delivery systems can be tracked by fluorescence imaging, and the sensitivity towards charge and pH shows promise for efficient tumor-targeting drug delivery.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Afshan Mohajeri, Maryam Farmani
Summary: This study investigates the tuning of photophysical properties of polycyclic aromatic hydrocarbons (PAHs) by manipulating their morphology and size. It is found that less aromatic and smaller energy gap morphologies, such as circulene and triangulene, have smaller reorganization energy and are better candidates for charge transport materials. Excitation energies of the strongest low-lying electronic transition in the considered PAHs span the visible region and exhibit size tunability. Some oligoacene and triangulene families show plasmonic behavior, which is important for lighter optical device fabrication compared with metallic systems. The effect of sulfur heteroatoms on circulene and sunflower morphologies is also explored.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Afshan Mohajeri, Soode Amigh
MATERIALS ADVANCES
(2020)
Article
Chemistry, Physical
Afshan Mohajeri, Nasim Hassani
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
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)
