کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418756 | 1506954 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the beryllium chlorogermylenoid H2GeClBeCl
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The beryllium chlorogermylenoid H2GeClBeCl was studied for the first time by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2GeClBeCl has three equilibrium configurations, in which the p-complex is the lowest in energy and is the most stable structure. Three transition states for isomerization reactions of H2GeClBeCl are located and the energy barriers are calculated. The p-complex and the three-membered ring structure are suggested to be experimentally detectable ones. The infrared spectrums of the p-complex and the three-membered ring structure have been simulated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 847, Issues 1â3, 20 December 2007, Pages 75-78
Journal: Journal of Molecular Structure: THEOCHEM - Volume 847, Issues 1â3, 20 December 2007, Pages 75-78
نویسندگان
Wen-Zuo Li, Bao-An Gong, Jian-Bo Cheng, Cui-Ping Xiao,