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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
IJC-A Vol.49A(11) [November 2010] >
| Title: | Electronic structures of the electron donor-acceptor complexes of fullerenes C60 and C70 with azulene and some of its derivatives employing ab initio and DFT methods |
| Authors: | Manna, Tapas
Banerjee, Shrabanti
Bhattacharya, Sumanta |
| Keywords: | Theoretical chemistry
Ab initio 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 C60 and C70 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 ab initio 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. |
| Page(s): | 1461-1467 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.49A(11) [November 2010]
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