𝔖 Bobbio Scriptorium
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Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory

✍ Scribed by M. Oftadeh; S. Naseh; M. Hamadanian

Publisher
Elsevier
Year
2011
Tongue
English
Weight
602 KB
Volume
966
Category
Article
ISSN
2210-271X

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✦ Synopsis

In this work, some aromatic sulfur-containing compounds in 4 categories have been studied. Theoretical calculations were performed at B3LYP/6-31 + G(3d,3p) level of theory using Gaussian 98. The average polarizability was determined experimentally by using the refractometric technique and Lorentz-Lorentz equation and was comparable with the theoretical result. The highest polarizability and the most reactivity are related to phenyl-substitution molecules because of resonance. Comparison between theoretical and experimental polarizabilities in categories 1 and 2 shows that the scaling factors are 1.5 and 1 respectively.

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