Results 21 to 30 of about 3,461 (198)

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

Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules, 2021
X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen   +4 more
doaj   +1 more source

Chiral and Steric Effects in Ethane: A Next Generation QTAIM Interpretation [PDF]

, 2022
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_{\sigma}$ isomer in addition to $S_{\sigma}$ and $R_{\sigma}$ stereoisomers in the stress ...
Xu, Tianlv, van Mourik, Tanja, Kirk, Steven R., Li, Zi, Früchtl, Herbert, Jenkins, Samantha   +5 more
core   +1 more source

Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach

Journal of Molecular Modeling, 2010
Topological analysis based on DFT calculations regarding proton transfer reaction in salicylideneaniline (SA) was performed to scrutinize possible changes in the intramolecular H-bond, π-electron delocalization and aromaticity levels of certain fragments.
Karabiyik, Hasan, Sevincek, Resul, Petek, Hande, Aygun, Muhittin   +3 more
openaire   +4 more sources

Physical Nature of Interactions in Zn^IIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies [PDF]

The Journal of Physical Chemistry A, 2014
In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes (L = bpy, 2,2′-bipyridyl) were characterized on the basis of various techniques: the quantum theory of atoms in molecules (QTAIM), energy decomposition schemes based on interacting quantum atoms (IQA), and extended transition state coupled with natural orbitals ...
Cukrowski, Ignacy, De Lange, Jurgens Hendrik, Mitoraj, Mariusz Pawel   +2 more
openaire   +4 more sources

Formation of Gallium Monofluoride in the Coordination Sphere of Nickel

Angewandte Chemie, EarlyView.
The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Marvin Mühlau, Lisa Gremmel, Christian Gemel, Roland A. Fischer   +6 more
wiley   +2 more sources

Anionic T‐Shaped Platinum(0) Pincer Complexes and Platinum(I) Intermediates in Radical Reactions With Alkyl Halides

Angewandte Chemie, EarlyView.
Two anionic, T‐shaped, d10 platinum(0) complexes containing a PNP pincer ligand have been isolated and characterized. These complexes react with aliphatic C‐Br bonds under formation of a platinum(II) bromide and an alkyl complex, as well as the homocoupled hydrocarbons.
Vincenz J. Kohler, Julia Rößling, Tim M. Diederich, Joachim Ballmann, Regine Herbst‐Irmer, Dietmar Stalke, Lutz H. Gade   +6 more
wiley   +2 more sources

Selective Nitrate Transmembrane Transport Through Adaptive Weak C─H Bonding Cyanostilbene Water Channels

Angewandte Chemie, EarlyView.
Here we demonstrate that weak HB CH donor cyanostilbenes promote water/ion transport through their ability to form less‐ordered transient water channels within the lipid bilayer with increased water permeability and NO3−/ Cl− selectivity. ABSTRACT Transmembrane water transport strongly depends on how dynamic, translocating water clusters are stabilized
Ioan Stroia, Dan‐Dan Su, Yuhao Li, Niculina Hadade, Ion Grosu, Arie van der Lee, Mihail Barboiu   +6 more
wiley   +2 more sources

QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

مجلة بغداد للعلوم, 2021
The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported.
Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi   +2 more
doaj   +1 more source

Heavier Alkyne‐Ni0 Complexes, [R2E2·Ni] (E = Sn, Pb), Exhibiting σ‐Complex Character

Angewandte Chemie, EarlyView.
Using a reductive group elimination strategy, heavier alkyne (LEEL; E = Sn, Pb) complexes of Ni0 are accessed. In contrast to classical alkyne coordination, these systems are best described as σ‐complexes, driven by ligand‐induced constraints and the established poor π‐bonding in heavier alkyne analogues.
Leopold Junge, Emeric Schubert, Israel Fernández, Terrance J. Hadlington   +3 more
wiley   +2 more sources