THEORETICAL-STUDY OF DIMETHYL SULFOXIDE-ANION CLUSTERS

Authors
BURK P MOLDER U KOPPEL IA RUMMEL A TRUMMAL A
Citation
P. Burk et al., THEORETICAL-STUDY OF DIMETHYL SULFOXIDE-ANION CLUSTERS, Journal of physical chemistry, 100(40), 1996, pp. 16137-16140
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
100
Issue
40
Year of publication
1996
Pages
16137 - 16140
Database
ISI
SICI code
0022-3654(1996)100:40<16137:TODSC>2.0.ZU;2-D
Abstract
Complexes of dimethyl sulfoxide with F-, Cl-, OH-, CH3O-, HCOO-, and N O2- anions were studied at MP2/6-31+G and B3LYP/6-31+G* levels of the ory. The energies, geometries, NBO charges, and topological charge den sities were analyzed. The formation of bidentate hydrogen-bonded compl exes was verified. The combined hydrogen bonding and electrostatic cha rge-dipole interaction was proposed to be the base of complex formatio n.