A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

Show other versions (1)

Abstract We have quantum chemically analyzed the structure and stability of archetypal chalcogen‐bonded model complexes D2Ch⋅⋅⋅A− (Ch = O, S, Se, Te; D, A = F, Cl, Br) using relativistic density functional theory at ZORA‐M06/QZ4P. Our purpose is twofold: (i) to compute accurate trends in chalcogen‐b...

Full description

Bibliographic Details
Main Authors: Lucas deAzevedo Santos, Dr. Stephanie C. C. van derLubbe, Dr. Trevor A. Hamlin, Teodorico C. Ramalho, Prof. Dr. F. Matthias Bickelhaupt
Format: Article
Language:English
Published: Wiley-VCH 2021-04-01
Series:ChemistryOpen
Subjects:
activation strain model
chalcogen bonding
density functional calculations
energy decomposition analysis
noncovalent interactions
Online Access:https://doi.org/10.1002/open.202000323

Internet

https://doi.org/10.1002/open.202000323

Similar Items