Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
In the present study we have characterized the halogen bonding in selected molecules H3N–ICF3 (1-NH3), (PH3)2C–ICF3 (1-CPH3), C3H7Br–(IN2H2C3)2C6H4 (2-Br), H2–(IN2H2C3)2C6H4 (2-H2) and Cl–(IC6F5)2C7H10N2O5 (3-Cl), containing from one halogen bond (1-NH3, 1-CPH3) up to four connections in 3-Cl (the t...
| Main Authors: | , |
|---|---|
| Format: | Online |
| Language: | English |
| Published: |
Springer Berlin Heidelberg
2012
|
| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3825488/ |