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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …