کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419046 1506965 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT and MP2 investigations on the interaction of furan homologues C4H4Y (Y = O, S) with BX3 (X = H, F, Cl)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
DFT and MP2 investigations on the interaction of furan homologues C4H4Y (Y = O, S) with BX3 (X = H, F, Cl)
چکیده انگلیسی
The optimizations geometries and interaction energies corrected by BSSE of the complexes between C4H4Y (Y = O, S) and BX3 (X = H, F, Cl) have been calculated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels. Six conformers are obtained. Conformers (a) and (d), with calculated binding energies, −32.57 and −21.01 kJ mol−1 (MP2), respectively, are the most stable ones. The charge transfers, which are related to the combination energies, take place through the whole complexes formation. The analyses for the combining interaction between BX3 and furan homologues with the atom-in-molecules theory (AIM) and natural bond orbital method (NBO) have been performed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 814, Issues 1–3, 15 July 2007, Pages 85-90
نویسندگان
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