Affiliation:
1. IHTM, Center for Chemistry, Belgrade
2. Department of Chemistry, Belgrade
Abstract
An approach to model the trans-influence using partial atomic charges derived
from the molecular electrostatic potential by means of the restrained
electrostatic potential (RESP) fitting method is exemplified on a series of
halogenido-ammine octahedral chromium(III) complexes. RESP charges
incorporated in our vibrationally optimized consistent force field account
for second-order phenomena, improve the modeling and assignment of skeletal
vibrations, and reproduce the trends in frequency shifts along the (F, Cl,
Br, I) series. In addition, a supplementary statistical analysis is given for
Cr-halogen bonds in crystal structures from CSD.
Funder
Ministry of Education, Science and Technological Development of the Republic of Serbia
Publisher
National Library of Serbia
Cited by
1 articles.
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