Journal :   Asian Journal of Research in Chemistry

Volume No. :   5

Issue No. :  1

Year :  2012

Pages :   146-152

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Molecular Modeling and Computational Studies of Dimethylpyridino-1,4-η-2-methoxycyclohexa-1,3-DieneIron tricarbonyl Complexes



Address:   Adejoro I. A, Odiaka T.I and Akinyele O.F.
Department of Chemistry, University of Ibadan, Ibadan Nigeria.
Corresponding author
DOI No:

ABSTRACT:
Computational modeling of X,X-dimethylpyridino-1,4-?-2-methoxy cyclohexa-1,3-diene irontricarbonyl complexes were carried out. The theoretical ground state geometries, electronic, thermodynamic properties and vibrational frequencies were obtained using Semi-empirical PM3 method. The geometries,electronic states, thermodynamic properties and vibrational frequencies are discussed.The formation of these complexes are spontaneous and the results show that all the complexes are thermodynamically stable. 1,4-?-2-methoxycyclohexa-1,3-diene, Geometry optimization, dimethylpyridino, HOMO – LUMO energy gap,
KEYWORDS:
Vibrational frequencies, Thermodynamic parameters.
Cite:
Adejoro I. A, Odiaka T.I, Akinyele O.F. Molecular Modeling and Computational Studies of Dimethylpyridino-1,4-η-2-methoxycyclohexa-1,3-DieneIron tricarbonyl Complexes. Asian J. Research Chem. 5(1): January 2012; Page 146-152.
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