Citation
Hm. Ding et al., Vibrational spectra and structure of zinc phthalocyanine, J MOL STRUC, 475(2-3), 1999, pp. 175-180
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860
→ ACNP
Volume
475
Issue
2-3
Year of publication
1999
Pages
175 - 180
Database
ISI
SICI code
0022-2860(19990202)475:2-3<175:VSASOZ>2.0.ZU;2-M
Abstract
Semi-empirical molecular orbital calculations using PM3 Hamiltonian were em
ployed to determine qualitative assignments of the vibrational spectrum of
zinc phthalocyanine (ZnPc). The assignments are from the potential energy d
istribution calculations in the normal coordinate analysis and optimized ge
ometry in the PM3 calculations. The structure of the ZnPc molecule is also
deduced. (C) 1999 Elsevier Science B.V. All rights reserved.