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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Looking for the stable isomers of [N,C,C,O]+ system Looking for the stable isomers of [N,C,C,O]+ system](/preview/png/5419094.png)
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 1â3, 28 April 2006, Pages 91-96
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1â3, 28 April 2006, Pages 91-96
نویسندگان
Yu-juan Chi, Hai-tao Yu,