Static and Dynamical Quantum Studies of CX<sub>3</sub>-AlX<sub>2</sub> and CSiX<sub>3</sub>-BX<sub>2</sub> (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center

Static and Dynamical Quantum Studies of CX<sub>3</sub>-AlX<sub>2</sub> and CSiX<sub>3</sub>-BX<sub>2</sub> (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center

The set of TX<sub>3</sub>-TrX<sub>2</sub> (T = C, Si, Ge; Tr = B, Al, Ga; X = F, Cl, Br) molecules offers a rather unique opportunity to study both σ-hole and π-hole dimerization on the tetrel and triel ends, respectively. According to the molecular electrostatic potential (M...

Full description

Bibliographic Details
Main Authors: Mariusz Michalczyk, Kamil Wojtkowiak, Jarosław J. Panek, Aneta Jezierska, Wiktor Zierkiewicz
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:International Journal of Molecular Sciences
Subjects:
molecular electrostatic potential
triel bond
QTAIM
NCI
SAPT
BOMD
Online Access:https://www.mdpi.com/1422-0067/24/9/7881

Internet

https://www.mdpi.com/1422-0067/24/9/7881

Similar Items