Article
Chemistry, Physical
Sarita Yadav, Ravinder Pawar
Summary: This study investigates the bonding nature in diborane (DB) and its derivatives using calculations with M06-2X, MP2, and CCSD(T) methods. The analysis reveals the formation of bridge bonds between monomers due to charge transfer between a pi-hole and the most negative region. The QTAIM investigation demonstrates the polar covalent nature of the bridge hydrogen bond, and the ETS-NOCV analysis suggests charge flow from the bridge to the boron atom.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Xiang Sheng, Fahmi Himo
Summary: Quantum chemical calculations play a crucial role in studying enzymatic reaction mechanisms, especially in the research of metal-dependent decarboxylases. Computational mechanistic studies provide important insights for further modification and utilization of these enzymes in industrial processes.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Article
Chemistry, Physical
Babak Golzadeh, Sedigheh Sadat Mokhtarshahi, Alireza Akbari
Summary: Boron-Nitrogen heterocyclic divalents (BNHEs; E=C, Si, Ge) are formed by substituting a nitrogen atom in N-heterocyclic divalents (NHEs) with a boron atom. The carbenes (XBNHCs) formed in this study are usually triplet species, while their silylene and germylene homologues are singlet. The coordination chemistry of XBNHEs as ligands with Cu, Ag, Au transition metals (XBNHE-MCl complexes) is investigated, and the interaction energies and orbital interactions between XBNHE and MCl fragments are analyzed.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Deborah L. Crittenden
Summary: In this study, a novel correction scheme is introduced and tested to improve the agreement between computed values and experimental data. The approach requires only one additional reference calculation and utilizes small molecules as reference species, making it computationally and experimentally feasible. The method is effective in correcting errors caused by the choice of electronic structure method and basis set, but unable to account for the influence of heavy atoms on the chemical shieldings of neighboring light atoms via spin-orbit coupling.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yi Zhang, Jun Di, Xingwang Zhu, Mengxia Ji, Chao Chen, Yanan Liu, Lina Li, Tiange Wei, Huaming Li, Jiexiang Xia
Summary: This study designs oxygen-vacancy-rich Bi2Sn2O7 (BSO) and Bi-O vacancy pairs on ultrathin BiOBr (BOB) to construct a chemical bonding interface, forming a Bi2Sn2O7/BiOBr (BSOB) S-scheme heterojunction. BSOB exhibits efficient photocatalytic nitrogen reduction performance.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Engineering, Mechanical
Alireza Kalaei, Yang Xiang, Alfonso H. W. Ngan
Summary: Continuum dislocation dynamics methods are used to simulate dislocation microstructures at the meso-scale, and play an important role in the plastic behavior models of crystalline materials. This paper presents an exact evolution equation for the all-dislocation density and develops a numerical scheme to efficiently solve the dynamics of the all-dislocation density.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Chemistry, Inorganic & Nuclear
Kavita Devi, Sai Manoj N. V. T. Gorantla, Kartik Chandra Mondal
Summary: This study provides a deeper insight into the N-2 binding and the influence of carbon atoms in previously reported Fe complexes through energy decomposition analysis and natural orbital for chemical valence calculations/analyses. The role of carbon atoms in the iron-carbon site is studied using deformation electron densities, and the interaction energy between Fe and N-2 as well as the orbital interactions between them are quantitatively estimated. The sigma-donation effects of three phosphine ligands and their effects on the Fe-N-2 bond are thoroughly studied.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Sourav Mondal, Swagato Mukherjee, Prasad Hegde
Summary: This article introduces a resummation scheme for the Taylor expansion of the QCD equation of state, which is based on the n-point correlation functions of the conserved current. It is applied to lattice QCD calculations and shows improved convergence compared to the traditional Taylor expansion. The resummed version also reflects the zeros of the partition function and the severity of the sign problem.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Ignacy Cukrowski
Summary: Chemical bonding is associated with concentrating and delocalizing electron density to internuclear region to minimize system's energy; different methods can quantify each atom's electron density contribution and generate an orbital-based molecular-wide picture.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Xin Zou, Ke Chen, Haining Yao, Cong Chen, Xueping Lu, Ping Ding, Min Wang, Xueming Hua, Aidang Shan
Summary: Polymer-metal hybrid structures have attracted significant attention due to their weight reduction and excellent properties. In this study, the underlying bonding mechanisms of a laminated Cr-coated steel-EAA strip were revealed through various experimental techniques. The results showed that chemical bonding, micromechanical interlocking, and hydrogen bonding were the key factors in the interface bonding. This study provides methodological and theoretical guidance for investigating and understanding interfacial bonding in polymer-metal hybrid structures.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Sounak Sarkar, Thomas Bjorn Egede Gronbech, Aref Mamakhel, Martin Bondesgaard, Kunihisa Sugimoto, Eiji Nishibori, Bo Brummerstedt Iversen
Summary: This study reports on the electron density analysis and Raman spectroscopy of two metal-organic frameworks, revealing the important role of metal-ligand bonds and imidazolate bonds in controlling the melting and decomposition processes of ZIF compounds.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Mathematics, Applied
Gary P. T. Choi, Chris H. Rycroft
Summary: The paper introduces a new method for computing density-equalizing maps in volumetric domains, allowing visualization of medical and sociological data through deformations of 3D objects.
JOURNAL OF SCIENTIFIC COMPUTING
(2021)
Article
Spectroscopy
Arti Yadav, Rajni Chaudhary, Ashok Singh Bahota, Preeti Prajapati, Jaya Pandey, Aditya Narayan, Poonam Tandon, Venu R. Vangala
Summary: This study investigates the structural, vibrational, and chemical properties of Hydrochlorothiazide (HCTZ) using computational methods and experimental techniques. The formation of hydrogen bonds and the chemical reactivity of HCTZ were analyzed. The findings contribute to a better understanding of the pharmacological effects of HCTZ.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Hanzhi Yu, Shangqian Zhu, Yixin Hao, Yu-Ming Chang, Linlin Li, Jun Ma, Han-Yi Chen, Minhua Shao, Shengjie Peng
Summary: In this study, hierarchical Fe doped cobalt selenide coupled with FeCo layered double hydroxide (Fe-Co0.85Se/FeCo LDH) array was designed as a self-supported superior bifunctional heterojunction electrode for efficient urea oxidation reaction (UOR) and hydrogen evolution reaction (HER) under high current density. The unique heterostructure improved reaction kinetics and intrinsic activity through electron transfer and interface interactions. The interfacial bonding of the heterojunction induced adjustable electronic environment for water decomposition of HER and stabilizing intermediates in UOR, leading to a low potential for hydrogen generation.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Biochemistry & Molecular Biology
Stepan S. Batsanov
Summary: This article discusses the historical development of the concept of electronegativity (EN) and its significance and prospects for physical and structural chemistry. The latest cutting-edge results are reviewed, which include new methods for determining the EN of atoms in solid metals and the bond polarities and effective atomic charges in molecules and crystals. The ENs of nanosized elements are calculated for the first time, allowing us to understand their unusual reactivity, particularly the fixation of N-2 by nanodiamond. Bond polarities in fluorides are also determined for the first time, considering the peculiarities of the fluorine atom's electronic structure and its electron affinity.
Article
Chemistry, Physical
Karol Dyduch, Aleksandra Roznowska, Monika Srebro-Hooper, Bun Yeoul Lee, Artur Michalak
Summary: Density Functional Theory calculations were used to investigate the binding and ring-opening reaction of propylene oxide with a CO2/epoxide copolymerization catalyst. The results showed that the ring-opening of PO proceeds preferentially in the trans catalyst configuration, with a preference for (R)-PO ring-opening over (S)-PO ring-opening. The orientation of the N+-chains in the real catalyst plays a key role in the stereoselectivity of the reaction.
Article
Chemistry, Multidisciplinary
Aurelie Mace, Khaoula Hamrouni, Etienne S. Gauthier, Marion Jean, Nicolas Vanthuyne, Lucas Frederic, Gregory Pieters, Elsa Caytan, Thierry Roisnel, Faouzi Aloui, Monika Srebro-Hooper, Bertrand Carboni, Fabienne Berree, Jeanne Crassous
Summary: This study successfully synthesized a series of mono- and di-boranil-substituted helicenes, and investigated their chiroptical properties using various methods; enantiomeric resolution was achieved through different experimental techniques, followed by structural analysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Aleksandra Deptuch, Anna Drzewicz, Magdalena Dziurka, Natalia Gorska, James Hooper, Teresa Jaworska-Golab, Ewa Juszynska-Galazkaa, Monika Marzec, Marcin Piwowarczyk, Monika Srebro-Hooper, Marzena Tykarska, Magdalena Urbanskad
Summary: This study investigates the physical properties of the double-fluorinated compound 3F7FPhF using experimental methods and computational simulations. Compared to the previously studied single-fluorinated compound, the double-fluorinated compound exhibits different phase transition characteristics and physical properties. The presence of the second fluorine atom in the molecular core leads to various effects, including reduced layer shrinkage, decreased tilt angle, and increased switching time.
MATERIALS RESEARCH BULLETIN
(2022)
Article
Chemistry, Multidisciplinary
Herbert D. Ludowieg, Monika Srebro-Hooper, Jeanne Crassous, Jochen Autschbach
Summary: The calculation of magnetic transition dipole moments and rotatory strengths using ZORA TDDFT method was conducted, and the circular dichroism and phosphorescence dissymmetry of the complexes were evaluated. The results are in good agreement with experimental data, and the importance of electron spin in the calculations is demonstrated.
Article
Biochemistry & Molecular Biology
Katarzyna Jedrzejowska, Jedrzej Kobylarczyk, Dorota Glosz, Emilia Kuzniak-Glanowska, Dominika Tabor, Monika Srebro-Hooper, Jakub J. Zakrzewski, Katarzyna Dziedzic-Kocurek, Tadeusz M. Muziol, Robert Podgajny
Summary: Studies on molecular co-crystal type materials are important for the design and preparation of easy-to-absorb drugs, optical performance, and functional materials. This study presents a new series of isomorphous co-crystalline salts and characterizes them experimentally and theoretically.
Article
Chemistry, Multidisciplinary
Etienne S. Gauthier, Laura Abella, Elsa Caytan, Thierry Roisnel, Nicolas Vanthuyne, Ludovic Favereau, Monika Srebro-Hooper, J. A. Gareth Williams, Jochen Autschbach, Jeanne Crassous
Summary: Describes the photophysical and chiroptical properties of a novel, chiral helicene-NHC-Re(I) complex with an N-(aza[6]helicenyl)-benzimidazolylidene ligand, showing its capability of emitting yellow circularly polarized luminescence. A comparative analysis with other helicene-Re(I) complexes reported to date highlights the impact of structural modifications on the emissive and absorptive properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Medicinal
Aurelie Mace, Khaoula Hamrouni, Paola Matozzo, Max Coehlo, Jakub Firlej, Faouzi Aloui, Nicolas Vanthuyne, Elsa Caytan, Marie Cordier, Gregory Pieters, Monika Srebro-Hooper, Fabienne Berree, Bertrand Carboni, Jeanne Crassous
Summary: 2-Amino[2.2]paracyclophane reacts with salicylaldehyde or 2-hydroxyacetophenone to yield imines that can form a new series of boranils upon complexation with BF2. These boron-containing compounds exhibit both planar and axial chiralities and have been studied experimentally and computationally. The photophysical and chiroptical properties of these compounds were compared to simpler boranils exhibiting axial chirality only, and it was found that the simpler chiral architectures demonstrate stronger circularly polarized luminescence activity.
Article
Multidisciplinary Sciences
Iwona Budziak-Wieczorek, Lidia Slusarczyk, Beata Mysliwa-Kurdziel, Martyna Kurdziel, Monika Srebro-Hooper, Izabela Korona-Glowniak, Mariusz Gagos, Grzegorz Gladyszewski, Andrzej Stepulak, Dariusz Kluczyk, Arkadiusz Matwijczuk
Summary: In this study, advanced experimental techniques were used to characterize a selected analogue from the group of 1,3,4-thiadiazole. The compound demonstrated a dual fluorescence effect in non-polar solvents and exhibited enol -> keto excited-states intramolecular proton transfer (ESIPT) effects. The study also revealed the presence of aggregation-induced emission (AIE) effects. Quantum-chemical calculations further supported the possibility of ESIPT effects in the compound.
SCIENTIFIC REPORTS
(2022)
Article
Physics, Fluids & Plasmas
A. Deptuch, T. Jaworska-Golab, M. Dziurka, J. Hooper, M. Srebro-Hooper, M. Urbanska, M. Tykarska, M. Marzec
Summary: Density functional theory (DFT) calculations and x-ray diffraction techniques were used to determine the tilt angle in ferroelectric smectic C* and antiferroelectric smectic CA* phases for five chiral compounds. The study considered two conformations for the terminal chains and three types of deviation from the rodlike shape of the molecules. The results showed that C-shaped structures, in both fully extended or gauche conformations, agreed well with the experimentally measured tilt angle values.
Article
Biochemistry & Molecular Biology
Laure Guy, Maelle Mosser, Delphine Pitrat, Jean-Christophe Mulatier, Mercedes Kukulka, Monika Srebro-Hooper, Erwann Jeanneau, Amina Bensalah-Ledoux, Bruno Baguenard, Stephan Guy
Summary: A series of molecules with chiral connections between two quinolines, benzoquinolines, or phenanthrolines were developed, and their photophysical and chiroptical switching activity upon protonation was studied. The results showed significant changes in the spectral properties of these molecules in acidic medium, making them promising multifunctional pH probes.
Article
Chemistry, Inorganic & Nuclear
Etienne S. Gauthier, Dominika Kaczmarczyk, Samuel Del Fre, Ludovic Favereau, Elsa Caytan, Marie Cordier, Nicolas Vanthuyne, J. A. Gareth Williams, Monika Srebro-Hooper, Jeanne Crassous
Summary: This article presents the synthesis and properties of enantiopure copper(I) chloride complexes bearing a monodentate N-(carbo[6]helicenyl)-NHC ligand, focusing on their photophysical and chiroptical properties. Experimental results show that the complex emits circularly polarized blue fluorescence in solution with high stability.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Benoit Darquie, Nidal Saleh, Sean K. Tokunaga, Monika Srebro-Hooper, Aurora Ponzi, Jochen Autschbach, Piero Decleva, Gustavo A. Garcia, Jeanne Crassous, Laurent Nahon
Summary: This study investigates gas-phase valence-shell photoelectron circular dichroism (PECD) on the open-shell ruthenium(iii)-tris-(acetylacetonato) complex, revealing that PECD may be a universal mechanism inherent to any type of chirality.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Etienne S. Gauthier, Nora Hellou, Elsa Caytan, Samuel Del Fre, Vincent Dorcet, Nicolas Vanthuyne, Ludovic Favereau, Monika Srebro-Hooper, J. A. Gareth Williams, Jeanne Crassous
Summary: Enantiopure tris-helicenic chiral-at-iridium complexes have been synthesized and their structures and properties have been thoroughly investigated using NMR, quantum-chemical modelling, and comparison with analogues' X-ray structures. The complexes exhibit strong electronic circular dichroism, optical rotation, and long-lived yellow phosphorescence with circularly polarized emission.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Emilia Kuzniak-Glanowska, Dorota Glosz, Grzegorz Niedzielski, Jedrzej Kobylarczyk, Monika Srebro-Hooper, James G. M. Hooper, Robert Podgajny
Summary: The square-planar [PtX4](2-) complexes (X = Cl, Br) were successfully incorporated into preprogrammed hybrid organic-inorganic systems, forming new composite materials with pi-acidic hexaazaphenylenehexacarbonitrile, HAT(CN)(6). The aggregates exhibited certain binding constants and spectral properties in MeCN solution, and the isomorphism of the resulting solids was confirmed based on their crystal structures.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Emilia Kuzniak, James Hooper, Monika Srebro-Hooper, Jedrzej Kobytarczyk, Magdalena Dziurka, Bogdan Musielak, Dawid Pinkowicz, Jesus Raya, Sylvie Fertay, Robert Podgajny
INORGANIC CHEMISTRY FRONTIERS
(2020)