کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419150 1506971 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigation on conformational behavior of 2,2′-bithiophene under the influence of external electric field at ab initio levels
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical investigation on conformational behavior of 2,2′-bithiophene under the influence of external electric field at ab initio levels
چکیده انگلیسی
The potential energy surface of 2,2′-bithiophene under the influence of the external electric field (EF) constructed by point charges has been fully investigated with various basis sets at Hartree-Fork and density functional theory levels. After comprehensive comparison among these basis sets, 6-31G and higher split-valence basis sets with polarization function and diffuse function are considered to be suitable in the calculations. Then, we show the evolutions of the molecular geometry and the electronic structure under the influence of the external EF. Considering the interaction between EF and molecular dipole moment, quantitative relationships between several molecular properties and the EF strength have been presented and interpreted, which may facilitate the design of molecular device.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1–3, 30 April 2007, Pages 125-134
نویسندگان
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