NCA AND MO CALCULATIONS ON NORMAL AND DEUTERATED PYRROLES

Authors
ZAKHARIEVA O PANEVA D GRODZICKI M
Citation
O. Zakharieva et al., NCA AND MO CALCULATIONS ON NORMAL AND DEUTERATED PYRROLES, Journal of molecular structure, 348, 1995, pp. 115-118
Citations number
12
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
348
Year of publication
1995
Pages
115 - 118
Database
ISI
SICI code
0022-2860(1995)348:<115:NAMCON>2.0.ZU;2-H
Abstract
Normal coordinate analysis of pyrrole and deuterated pyrroles C4H4ND, C4D4NH and C4D4ND has been performed in a valence force field includin g simulation of anharmonicity. The change of the form of the vibration s due to deuteration are discussed, and the force field is correlated with results from a molecular orbital calculation.