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 …

[HTML][HTML] A topologia molecular QTAIM ea descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

BG Oliveira, RCMU Araújo, MN Ramos - Química Nova, 2010 - SciELO Brasil
Hydrogen bonds formed through the interaction between a high electronic density center
(lone electron pairs, π or pseudo-π bonds) and proton donors cause important electronic …

O estado da arte da ligação de Hidrogênio

BG Oliveira - Quimica nova, 2015 - SciELO Brasil
Along the historical background of science, the hydrogen bond became widely known as the
universal interaction, thus playing a key role in many molecular processes. Through the …

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 …

The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities

BG Oliveira, RCMU Araújo, AB Carvalho… - Journal of molecular …, 2009 - Springer
This theoretical study presents a comparative analysis of the molecular properties of
heterocyclic (C 2 H 4 O⋯ HF and C 2 H 5 N⋯ HF) and homocyclic (C 3 H 6⋯ HF) hydrogen …

[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 …

Frequency shifts and interaction strength of model hydrogen-bonded systems: new NBO and QTAIM characteristics

BG Oliveira - Structural Chemistry, 2014 - Springer
An innovative theoretical study of intermolecular properties of standard hydrogen-bonded
complexes of H 2 O··· HCF 3, NH 3··· HCF 3, H 2 O··· HF, and NH 3··· HF is presented in this …

Theoretical estimation of pnicogen bonds and hydrogen bonds in small heterocyclic complexes: Red-shifts and blue-shifts ruled by polarization effects

BG Oliveira - Chemical Physics, 2014 - Elsevier
The occurrence of pnicogen bonds (N⋯ P) and hydrogen bonds (F⋯ H or Cl⋯ H) in
heterocyclic complexes formed by C 2 H 5 N⋯ PH 3, C 2 H 5 N⋯ PH 2 F and C 2 H 5 N⋯ PH …

A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O⋅⋅⋅HX and C2H5N⋅⋅⋅HX with X = F, CN, NC, and CCH

BG Oliveira, RCMU Araújo, AB Carvalho… - Journal of molecular …, 2009 - Springer
We presents a chemometrical study of the intermolecular properties of the C 2 H 4 O⋅⋅⋅
HX and C 2 H 5 N⋅⋅⋅ HX hydrogen-bonded complexes with X= F, CN, NC, and CCH …

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 …