Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/10533
Title: Electronic structures of the electron donor-acceptor complexes of fullerenes C<sub>60</sub> and C<sub>70</sub> with azulene and some of its derivatives employing <i>ab initio</i> and DFT methods
Authors: Manna, Tapas
Banerjee, Shrabanti
Bhattacharya, Sumanta
Keywords: Theoretical chemistry
<i>Ab initio</i> calculations
Density functional calculations
Azulenes
HOMO–LUMO energy
Molecular electrostatic potential maps
Issue Date: Nov-2010
Publisher: NISCAIR-CSIR, India
Abstract: Quantum mechanical calculations have been carried out to determine the structural and electronic properties of the electron donor-acceptor complexes of C<sub>60</sub> and C<sub>70</sub> with azulene and some of its derivative, viz, 1,3-dichloroazulene, 2-hydroxyazulene and 4,6,8-trimetrhyl azulene. The molecules studied are optimized first with semi-empirical molecular orbital theory at the third parametric level, and, then further optimized by Hartree Fock method. The optimized geometries, calculated energies, spatial distribution, HOMO and LUMO energies along with the electrostatic potential maps of the individual molecules and the electron donor-acceptor complexes are obtained by <i style="">ab initio</i> and density functional theory methods. The results suggest that the LUMO state of these complexes is localized on the fullerene moiety whereas the HOMO state is positioned on the azulenes. The energy difference of localized LUMO levels strongly depend on the functional group attached to the azulene and the structure of the fullerene-azulene molecular complexes.
Description: 1461-1467
URI: http://hdl.handle.net/123456789/10533
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.49A(11) [November 2010]

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