کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419094 1506994 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Looking for the stable isomers of [N,C,C,O]+ system
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Looking for the stable isomers of [N,C,C,O]+ system
چکیده انگلیسی
A detailed singlet potential energy surface of the [N,C,C,O]+ system is investigated by means of MP2 and QCISD(T) (single-point) methods. Four linear isomers of [N,C,C,O]+ system, NCCO+, CNCO+, COCN+ and CCNO+, are found to be kinetically stable and should be experimentally observable at extra low temperatures and pressures. The linear isomer NCCO+ is thermodynamically the most stable species followed by CNCO+, COCN+ and CCNO+. No kinetically stable cyclic isomers are found. Furthermore, the structural nature of stable isomers is discussed based on computed bond lengths, bonding characteristics, and positive charge distribution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1–3, 28 April 2006, Pages 91-96
نویسندگان
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