کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418803 1506957 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Conformational preferences of mono-substituted cyclohydronitrogens: A theoretical study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Conformational preferences of mono-substituted cyclohydronitrogens: A theoretical study
چکیده انگلیسی

The conformational stability of mono-substituted six membered cyclic hydronitrogens (N6H5X) are investigated with the aid of electronic structure calculations. One or both hydrogens adjacent to the substituent bearing nitrogen move to the equatorial position to attain the global minimum depending on the electronegativity of X. For example, strongly electronegative substituent like F pushes both the adjacent hydrogens into equatorial position, whereas covalent bond forming amino group prefers both the hydrogens to be in the axial position. When chlorine is the substituent, it migrates to the other end of the ring and forms hydrogen bonds with two of the axial hydrogen atoms in that region. Natural bond orbital analysis indicates that all these phenomena are a manifestation of the anomeric effect to different degrees.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 822, Issues 1–3, 15 November 2007, Pages 145-150
نویسندگان
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