Structure, energy, vibrational spectrum, and Bader's analysis of π⋯ H hydrogen bonds and H− δ⋯ H+ δ dihydrogen bonds
BG de Oliveira - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …
Cooperativity of hydrogen and halogen bond interactions
SJ Grabowski - 8th Congress on Electronic Structure: Principles and …, 2014 - Springer
The cooperativity effects in the Cl-.... HCCH... HF, Cl-... ClCCH... HF and F-... ClCCH... HF
complexes are analyzed here. The results show that the formation of the hydrogen and …
complexes are analyzed here. The results show that the formation of the hydrogen and …
Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
BG Oliveira - Computational and Theoretical Chemistry, 2012 - Elsevier
In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–
halogen bonds was performed in relation to the formation of NaH⋯ HCF 3 and NaH⋯ HCCl …
halogen bonds was performed in relation to the formation of NaH⋯ HCF 3 and NaH⋯ HCCl …
The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by …
MAA Viana, RCMU Araújo, JAM Neto… - Journal of molecular …, 2017 - Springer
This theoretical work exhibits a new systematic study of structural parameters, electronic
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
[HTML][HTML] SAPT: ligação de hidrogênio ou interação de van der Waals?
BG Oliveira, RCMU Araújo - Química Nova, 2012 - SciELO Brasil
It is through the application of an electronic partition approach called Symmetry-Adapted
Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals …
Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals …
On the calculations of interaction energies and induced electric properties within the polarizable continuum model
A Zawada, RW Góra, MM Mikołajczyk… - The Journal of …, 2012 - ACS Publications
In this work we investigate the influence of a polarizable environment on the interaction
energies and the interaction-induced (excess) static electric dipole properties for the …
energies and the interaction-induced (excess) static electric dipole properties for the …
Hydrogen bonds determine the structures of the ternary heterocyclic complexes C2H4O···2HF, C2H5N···2HF and C2H4S···2HF: density functional theory and …
BG Oliveira, RCMU Araújo, AB Carvalho… - Journal of Molecular …, 2011 - Springer
A theoretical study of structural, electronic, topological and vibrational parameters of the
ternary hydrogen-bonded complexes C 2 H 4 O··· 2HF, C 2 H 5 N··· 2HF and C 2 H 4 S··· 2HF …
ternary hydrogen-bonded complexes C 2 H 4 O··· 2HF, C 2 H 5 N··· 2HF and C 2 H 4 S··· 2HF …
Theoretical aspects of binary and ternary complexes of aziridine⋯ ammonia ruled by hydrogen bond strength
BG Oliveira, RCMU Araújo - Journal of molecular modeling, 2012 - Springer
B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules
(QTAIM) integrations were used to investigate the binary (1: 1) and ternary (1: 2) hydrogen …
(QTAIM) integrations were used to investigate the binary (1: 1) and ternary (1: 2) hydrogen …
A theoretical study of dihydrogen bonds in small protonated rings: Aziridine and azetidine cations
BG Oliveira, R Araújo, AB Carvalho… - Spectrochimica Acta Part A …, 2010 - Elsevier
B3LYP/6-311++ G (d, p) calculations were used to predict some molecular properties of the
C2H6N+⋯ BeH2, C2H6N+⋯ MgH2, C3H8N+⋯ BeH2 and C3H8N+⋯ MgH2 dihydrogen …
C2H6N+⋯ BeH2, C2H6N+⋯ MgH2, C3H8N+⋯ BeH2 and C3H8N+⋯ MgH2 dihydrogen …
Theoretical study and AIM analysis of hydrogen bonded clusters of water and isocyanic acid
A Zabardasti, M Solimannejad - Journal of Molecular Structure …, 2007 - Elsevier
Ab initio and density functional calculations are used to analyze the interaction between a
molecule of isocyanic acid (HNCO) with 1, 2, 3, and 4 molecules of water at B3LYP/6-311++ …
molecule of isocyanic acid (HNCO) with 1, 2, 3, and 4 molecules of water at B3LYP/6-311++ …