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Journal of Spectroscopy and Dynamics 2014, 4: 4
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Research Article
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Quantum chemical investigations on charge transfer interactions between o-chloranil and various substituted anilines in gas phase
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Tapas Manna, Sumanta Bhattacharya
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Department of Chemistry, The University of Burdwan, Golapbag, Burdwan – 713 104, India
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Abstract |
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The present paper reports the theoretical investigations of the charge transfer (CT) characterization of various electron donor-acceptor complexes of o-chloranil with substituted anilines, namely, o-toluidine, N-methylaniline, N,N-dimethylaniline, N,N-dimethyl-p-toluidine and 2,4-dimethylaniline in vacuo employing density functional theory (DFT) and time dependent DFT methods. The CT transition energies for all the o-chloranil/aniline complexes have been enumerated by time dependent DFT calculations. It is found that the lowest unoccupied molecular orbital states are localized on the o-chloranil and that the highest occupied molecular orbital states are positioned on the aniline moiety. Molecular electrostatic potential maps reveal the strong propensity of electron transfer from aniline(s) to o-chloranil in o-chloranil/aniline(s) CT complex(s).
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Keywords |
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O-chloranil/aniline EDA complex; Charge transfer interaction; DFT and TDDFT calculations; HOMO-LUMO calculations; Molecular electrostatic potential maps
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