کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7810963 | 1501826 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformations of 1,1-diethoxyethane: A matrix isolation infrared and ab initio study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Conformations of 1,1-diethoxyethane: A matrix isolation infrared and ab initio study Conformations of 1,1-diethoxyethane: A matrix isolation infrared and ab initio study](/preview/png/7810963.png)
چکیده انگلیسی
Conformations of 1,1-diethoxyethane (DEE) were studied using matrix isolation infrared spectroscopy. Infrared features of the lowest energy, GâG±(tt) conformer and the first higher energy, TGâ(tt) conformer of matrix-isolated DEE were observed for the first time. The experiments were supported by ab initio computations performed at the HF and B3LYP levels, using a 6-31++G** basis set. The computed vibrational wavenumbers at the B3LYP/6-31++G** level for the GâG±(tt) and TGâ(tt) conformers, were found to agree well with the experimentally observed features, leading to a definitive assignment of the infrared features of these conformers of DEE. At the B3LYP/6-31++G** level, the energy of TGâ(tt) conformer was found to be 0.42 kcal/mol above the ground state GâG±(tt) conformer. AIM calculations were also performed to understand the role of intramolecular CHâ¯O interaction in the conformational preferences in DEE.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 988, Issues 1â3, 8 March 2011, Pages 79-86
Journal: Journal of Molecular Structure - Volume 988, Issues 1â3, 8 March 2011, Pages 79-86
نویسندگان
V. Venkatesan, K.S. Viswanathan,