| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394262 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠Atomic charges were derived for six chloroammine Cr(III) complexes using RESP method. ⺠The charges reproduce quantum mechanical molecular electrostatic potential. ⺠Quantum mechanical dipole and quadrupole moments are also well reproduced. ⺠Charge assignments reflect mutual trans and cis influences of Cl and ammine ligands. ⺠The charges form a basis for a new generation force field for metal complexes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ivana DjordjeviÄ, S.R. NiketiÄ,