کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418519 1506950 2008 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculations on the thermodynamic properties of spiropentane and its boron-containing derivatives
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio calculations on the thermodynamic properties of spiropentane and its boron-containing derivatives
چکیده انگلیسی
Following our recent studies on strained boron substituted organic compounds, we follow up with a study on the thermodynamic properties of spiropentane and its boron containing derivatives. We have predicted the optimized structural parameters, vibrational frequencies, infrared intensities, enthalpies of formation, specific enthalpies of combustion, and hydride affinities for spiropentane and four of its boron containing derivatives at both the MP2 and B3LYP levels of theory. Our results indicate that triborospiropentane has the greatest specific enthalpy of combustion, at about −64 kJ g−1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 851, Issues 1–3, 28 February 2008, Pages 284-293
نویسندگان
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