Enhancement of molecular polarizabilitie
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Hinchliffe, Alan ;Mkadmh, Ahmed ;Nikolaidi, Beatrice ;Soscún, Humberto ;Abu-Awwa
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Article
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2006
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Walter de Gruyter GmbH
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English
⚖ 403 KB
We report Density Functional Theory (DFT) studies of the dipole polarizabilities of benzene, furan and thiophene together with a number of substituted and related systems. All geometries were optimized (and characterized) at the B3LYP/6-311g(2d,1p) level of theory and polarizabilities then calculate