Universal Journal of Chemistry(CEASE PUBLICATION) Vol. 5(3), pp. 48 - 57
DOI: 10.13189/ujc.2017.050302
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Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene


Pushpavathi Itte , M.K. Amshumali *, Mussavir Pasha, K.M
Department of Chemistry/Industrial Chemistry, Vijayanagara Sri Krishnadevaraya University, Jnanasagara Campus, India

ABSTRACT

The molecular modeling, geometry optimization and characterization of bimetallic complexes derived from 4, 8-dimethyl-2, 6-diphenyl-1, 5-dihydro-s-indacene has been performed using semi empirical method. The three bimetallic complexes containing transition metals Fe, Ni and Fe-Ni were investigated. Namely, (Cp*Fe)2Ic', (Cp*Ni)2Ic', (Cp*Fe)Ic'(Cp*Ni). (Where Cp*=Pentamethyl-ƞ5-cyclopentadienyl, Ic'=2, 6 diphenyl-4, 8-dimethyl-s- Indacene.) In these study geometrical parameters, vibrational frequencies, dipole moment and total energies were calculated by PM6, parametric method. The theoretical electronic (UV-Vis) spectrum calculated using TD-SCF (RPM6) in gas phase. The frontier orbital analyses measure the values of HOMO, LUMO energies and their energy gap. The calculated HOMO-LUMO energy gap show that charge transfer occurs within the molecule.

KEYWORDS
Organobimetallic Complexes, Semi Empirical, PM6, Optimization, Energy Gap, Vibrational Frequency, Indacene

Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] Pushpavathi Itte , M.K. Amshumali , Mussavir Pasha, K.M , "Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene," Universal Journal of Chemistry(CEASE PUBLICATION), Vol. 5, No. 3, pp. 48 - 57, 2017. DOI: 10.13189/ujc.2017.050302.

(b). APA Format:
Pushpavathi Itte , M.K. Amshumali , Mussavir Pasha, K.M (2017). Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene. Universal Journal of Chemistry(CEASE PUBLICATION), 5(3), 48 - 57. DOI: 10.13189/ujc.2017.050302.