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Enhancement of molecular polarizabilities by the push–pull mechanism: A DFT study of substituted hexatriene

✍ Scribed by N.S. Labidi; A. Djebaili


Book ID
103844548
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
316 KB
Volume
169
Category
Article
ISSN
0921-5107

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Enhancement of molecular polarizabilitie
✍ Hinchliffe, Alan ;Mkadmh, Ahmed ;Nikolaidi, Beatrice ;Soscún, Humberto ;Abu-Awwa 📂 Article 📅 2006 🏛 Walter de Gruyter GmbH 🌐 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