Halogen Bonding Involving CO and CS with Carbon as the Electron Donor

Halogen Bonding Involving CO and CS with Carbon as the Electron Donor

MP2/aug’-cc-pVTZ calculations have been carried out to investigate the halogen-bonded complexes formed when CO and CS act as electron-pair donors through C to ClF, ClNC, ClCl, ClOH, ClCN, ClCCH, and ClNH2. CO forms only complexes stabilized by traditional halogen bonds, and all ClY molecules form tr...

Full description

Bibliographic Details
Main Authors: Janet E. Del Bene, Ibon Alkorta, José Elguero
Format: Article
Language:English
Published: MDPI AG 2017-11-01
Series:Molecules
Subjects:
ab initio studies
halogen bonding
structures and binding energies
bonding properties
stretching frequencies
13C chemical shieldings
EOM-CCSD spin–spin coupling constants
Online Access:https://www.mdpi.com/1420-3049/22/11/1955

Internet

https://www.mdpi.com/1420-3049/22/11/1955

Similar Items