Insight into the nature of the noncovalent interactions of furan, pyridine and pyrazine with AtX DOI Creative Commons
Xiaoxiao Zhang, Junyong Wu, Hua Yan

et al.

Research Square (Research Square), Journal Year: 2022, Volume and Issue: unknown

Published: Oct. 26, 2022

Abstract The σ-hole interaction (type I), counterintuitive II) and type Ш noncovalent system formed between three heterocyclic compounds (C 4 H O, C 5 N 2 ) AtX (X = F, Cl Br) have been investigated employing the MP2/aug-cc-pVTZ. For N-AtX -AtX complexes, calculated energy decreases according to sequence I > II Ш. O-AtX same AtX, of complexes O. while for O . SAPT analysis shows that electrostatic are predominantly attraction typeⅠcomplexes Ⅲ interactions mainly dispersion energy. Ⅱ induction, term playing important in total attractive interaction. NBO also employed.

Language: Английский

Recent advances on halogen bonds within the quantum theory of atoms-in-molecules DOI
Vincent Tognetti, Laurent Joubert

Elsevier eBooks, Journal Year: 2023, Volume and Issue: unknown, P. 469 - 490

Published: Jan. 1, 2023

Language: Английский

Citations

0
Molecules DOI
Ángel Martín Pendás, Julia Contreras‐García

Theoretical chemistry and computational modelling, Journal Year: 2023, Volume and Issue: unknown, P. 221 - 251

Published: Jan. 1, 2023

Language: Английский

Citations

0
Valence Bond Description of Halogen Bonding DOI
Alessandra Forni, Alessandro Genoni, Stefano Pieraccini

et al.

Elsevier eBooks, Journal Year: 2023, Volume and Issue: unknown, P. 533 - 551

Published: April 3, 2023

Language: Английский

Citations

0
Insight into the nature of the noncovalent interactions of furan, pyridine and pyrazine with AtX DOI Creative Commons
Xiaoxiao Zhang, Junyong Wu, Hua Yan

et al.

Research Square (Research Square), Journal Year: 2022, Volume and Issue: unknown

Published: Oct. 26, 2022

Abstract The σ-hole interaction (type I), counterintuitive II) and type Ш noncovalent system formed between three heterocyclic compounds (C 4 H O, C 5 N 2 ) AtX (X = F, Cl Br) have been investigated employing the MP2/aug-cc-pVTZ. For N-AtX -AtX complexes, calculated energy decreases according to sequence I > II Ш. O-AtX same AtX, of complexes O. while for O . SAPT analysis shows that electrostatic are predominantly attraction typeⅠcomplexes Ⅲ interactions mainly dispersion energy. Ⅱ induction, term playing important in total attractive interaction. NBO also employed.

Language: Английский

Citations

0