کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418037 | 1506972 | 2007 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of atropisomers of some derivatives of 1,8-disubstituted biphenylenes and naphthalenes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Ab initio calculation at HF/6-31G* and MP2/6-31G* levels of theory for geometry optimization of some syn- and anti-1,8-diaryl and heteroaryl biphenylenes are reported. The rotational energy barriers, heat of formation and Gibbs energy are determined for the conversion of the anti (syn) to the syn (anti) isomers at 25 °C in the gas phase and in chloroform as solvent. The models are chosen as isomers of biphenylene (as scaffold) with α-naphthyl, β-naphthyl, pyridine and pyrimidine as modules. Results obtained show that (at equilibrium) for all atropisomers the anti- is highly favored over the syn-isomer. Moreover, the ground state structures show that the modules are not parallel to each other but are tilted away in order to increase separation and there by minimize electrostatic repulsion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 125-135
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 125-135
نویسندگان
Mohammad A. Bigdeli, Shahram Moradi, Firouzeh Nemati,