MCSCF calculations on metal ion (Li+, Na+, Be2+) affinities of a few carbonyl molecules in the ground and (1,3)n pi* excited states

Authors
Adhikari, DD Thakuria, T Medhi, C
Citation
Dd. Adhikari et al., MCSCF calculations on metal ion (Li+, Na+, Be2+) affinities of a few carbonyl molecules in the ground and (1,3)n pi* excited states, I J CHEM A, 39(8), 2000, pp. 792-801
Citations number
21
Categorie Soggetti
Chemistry
Journal title
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
ISSN journal
03764710 → ACNP
Volume
39
Issue
8
Year of publication
2000
Pages
792 - 801
Database
ISI
SICI code
0376-4710(200008)39:8<792:MCOMI(>2.0.ZU;2-H
Abstract
Metal affinities (MAs) of formaldehyde, acetaldehyde and formamide molecule s have been calculated by MCSCF (OGM) method. Ground state metal affinities of the molecules are larger than excited state MAs. Mn+ induced proximity effect is prominent in acetaldehyde-metal ion and formamide-metal ion compl exes. Bond orders and net charge densities on different atoms of the comple xes are used to analyse geometrical relaxation due to complex formation. Li +. Na+ and Be2+ show spectral shift in the (1,3)n pi* excited states.