کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395136 | 1392229 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electronic structure of substituted iminoboranes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We report optimized geometries and harmonic frequencies of substituted iminoboranes of the form XBNY, with X and Y equal to: H, CH3, NH2, OH and F. All the structures were optimized at the HF/6-31G*, HF/6-31+G*, HF/6-311++G**, HF/cc-pVDZ, CCSD/cc-pVDZ levels of theory. Monosubstituted iminoboranes were also optimized and their harmonic frequencies calculated at the CCSD(T)/cc-pVTZ level. We examine substituents and combinations of substituents that break the linearity in iminoborane (H-BN-H), yielding trans structures. Some disubstituted iminoboranes require inclusion of correlation to find the non-linear minimum energy structure, and their effects are not additive.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 160-164
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 160-164
نویسندگان
Victor M. Rosas-Garcia,