Results 51 to 60 of about 6,329 (206)

Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices [PDF]

, 2019
The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J.,
van Mourik, Tanja, Roya Momen, Azizi, Alireza, Momen, Roya, Steven R. Kirk, Herbert Früchtl, Kirk, Steven R., Tanja van Mourik, Alireza Azizi, Jenkins, Samantha, Samantha Jenkins, Fruchtl, Herbert, Fruchtl, Herbert; id_orcid, van Mourik, Tanja; id_orcid   +13 more
core   +1 more source

Two and Three-Body Interactions between CO, H2O, and HClO4 [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2018
Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level.
Seyyedeh Marziyeh Hosseini, Abedien Zabardasti   +1 more
doaj  

Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

IUCrJ, 2021
An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density ...
Júlia Adamko Kožíšková, Martin Breza, Marián Valko, Peter Herich, Lukáš Bučinský, Jozef Kožíšek   +5 more
doaj   +1 more source

Metformindiium dibromide

IUCrData
The crystal structure of the title salt, C4H13N52+·2Br−, is reported in space group P21/c, with Z = 4. Unexpectedly, this crystal is not isomorphous to the dichloride analogue, which has been reported in space group P21 (Z = 2).
Aarón Pérez-Benítez, Luis E. Hernández Márquez, Rosa Elena Arroyo-Carmona, Sylvain Bernès   +3 more
doaj   +1 more source

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Química Nova, 2008
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns   +4 more
doaj   +1 more source

Short Sb···Sb Contacts in Polymorphic Tris(p‐Tolyl)Antimony: A Hallmark of Organoantimony(III) Solid‐State Chemistry?

Angewandte Chemie, Volume 138, Issue 41, 5 October 2026.
Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh, Michael Ferguson, Filip Topić, Fu‐Qiang Gong, Mihails Arhangelskis, Hatem M. Titi, D. Scott Bohle, Vinko Nemec, Levente Kiss, Andrew J. Morris, Cristian Silvestru, Dominik Cinčić, Tomislav Friščić   +12 more
wiley   +2 more sources

The nature of halogen bonding: insights from interacting quantum atoms and source function studies

IUCrJ
A detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati, Alessandra Forni, Stefano Pieraccini, Maurizio Sironi   +3 more
doaj   +1 more source

A Comprehensive Multimodal Study of La0.45Sr0.45TiO3 Structure as Matrix for the Exsolution Process: From the Average to the Local Scale

Small, EarlyView.
We present a multimodal, multiscale study of La0.45Sr0.45TiO3 combining experimental and computational approaches to probe its local structure. The results reveal A‐site ordering along [001] and loss of centrosymmetry driven by electrostatic effects.
Marco Pinna, Jonathan Cavazzani, Marta Mirolo, Gabriel J. Cuello, Nader Barhouma, Andrea Trapletti, Carlo Castellano, Fausto Cargnoni, Mario I. Trioni, Antonella Glisenti, Marco Scavini   +10 more
wiley   +1 more source

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5‐(Diselena)canes: Behavior of Semc σ(mcc‐nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis

ChemistryOpen, 2021
The intrinsic dynamic and static nature mc center‐ne electron interactions of the σ‐type σ(mcc‐nee) were elucidated for the Se‐Se interactions in dicationic oligomers of Se(CH2CH2CH2)2Se (1 (Se, Se)) [n2+ (Se, Se): n=1–8], especially for mc≥6, where n2+ (
Dr. Satoko Hayashi, Taro Nishide, Kengo Nagata, Prof. Waro Nakanishi   +3 more
doaj   +1 more source

Diorganotelluride···N Chalcogen Bonds: Analysis and Tuning of Two σ‐Holes

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
Two new chalcogen bond aggregates were analyzed using single crystal X‐ray diffraction: an oligomeric ChB aggregate between bis(pentafluorophenyl) telluride and DABCO, and a monoadduct between (pentafluorophenyl)(phenyl) telluride and quinuclidine. In addition to some of the shortest intermolecular Te···N contacts reported, these structures provide ...
Thokozire Sweetland, Arnold Ressel, Ruimin Wang, Paul Erik Schneider, Ulli Englert, Carsten Strohmann   +5 more
wiley   +1 more source