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 +4 more
doaj +1 more source
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 +4 more
doaj +1 more source
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]
, 2017 Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W +5 more
core +2 more sources
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 +3 more
openaire +4 more sources
Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools [PDF]
, 2018 We thank the Spanish MINECO, grant CTQ2015-6.5790-P, the FICyT, grant GRUPIN14-049, and the European Union FEDER for funding. F.J.-G.
Casals Sainz, José Luis +4 more
core +1 more source
Halogen bonding stabilizes a cis-azobenzene derivative in the solid state: A crystallographic study [PDF]
, 2017 Crystals of trans- and cis-isomers of a fluorinated azobenzene derivative have been prepared and characterized by single-crystal X-ray diffraction. The presence of F atoms on the aromatic core of the azobenzene increases the lifetime of the metastable ...
Fernandez-Palacio F. +6 more
core +1 more source
Physical Nature of Interactions in ZnIIComplexes 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 +2 more
openaire +4 more sources
Assessing covalency in Cerium and Uranium hexachlorides:a correlated wavefunction and density functional theory study [PDF]
, 2015 The electronic structure of a series of uranium and cerium hexachlorides in a variety of oxidation states was evaluated at both the correlated wavefunction and density functional (DFT) levels of theory.
Beekmeyer, Reece, Kerridge, Andrew
core +4 more sources
Real space bond orders are energetic descriptors [PDF]
, 2018 We thank the Spanish MINECO/FEDER, grant CTQ2015-65790-P, and the FICyT, grant GRUPIN14 ...
Francisco Miguélez, Evelio +1 more
core +2 more sources
Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength [PDF]
, 2018 CTQ2015-65790-P; GRUPIN14-049, FICYT, Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la ...
Costales Castro, María Aurora +3 more
core +2 more sources