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Cresols - An investigation into their electronic structure and spectra

Namboodiri, Krishnan KP and Viswanathan, S and Ganesan, R. and Bhasu, Jyothi VC (1982) Cresols - An investigation into their electronic structure and spectra. In: Monatshefte für Chemie / Chemical Monthly, 113 (8-9). pp. 949-963.

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The three isomeric cresols were subjected to the all-valence-electron CNDO/2 andPPP-CI calculations. Results from this study were used: (i) to compare the electronic structures of these isomers vis-Ã-vis parent compounds-phenol and toluene, (ii) to obtain a quantitative picture of their chemical reactivities and electronic absorption spectra. Using the sgr-core charges derived from CNDO/2 calculations and subsequently revising the valence-state ionisation potential and one-center-two-electron repulsion integrals, thePPP-CI calculations were performed on the title compounds according toNishimoto andForster scheme. In these calculations the pseudo-unsaturated nature of the methyl group has been given due consideration. In spectral assignment, compared to the conventionalPPP approach, the CNDO/2-basedPPP-CI method gave a better agreement with the experimental data.

Item Type: Journal Article
Publication: Monatshefte für Chemie / Chemical Monthly
Publisher: Springer
Additional Information: Copyright of this article belongs to Springer.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 03 Jul 2009 06:57
Last Modified: 19 Sep 2010 05:35
URI: http://eprints.iisc.ac.in/id/eprint/21052

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