کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416694 | 1506914 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study of a novel seven-membered cyclic diyne and its cobalt-carbonyl complex
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The relative thermodynamic stability of a novel seven-membered cyclic diyne and a strain-free isomer of the diyne was assessed using density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. The computed optimized structure, IR harmonic vibrational frequencies, NMR chemical shifts and TD-DFT properties of the cyclic diyne, which has not been isolated experimentally, were compared with the corresponding structure and properties of a dicobalt-carbonyl coordinated complex of the diyne, which has been previously synthesized and characterized experimentally.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 111-115
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 111-115
نویسندگان
Sean A.C. McDowell, Vladimir B. Golovko,