کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7809577 | 1501734 | 2015 | 30 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of intermolecular hydrogen bonding in 2,3,4,5,6 pentafluorobenzoic acid through molecular structure and vibrational analysis - A DFT approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The density functional theory (DFT) and Hatree-Fock (HF) method was performed at 6-311++Gââ level to derive the equilibrium geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities of 2,3,4,5,6 pentafluorobenzoic acid molecule (PFBA). The conformer study of the monomer PFBA was also undertaken. The possibility of intermolecular hydrogen bonding and the dimeric form of the molecule was predicted using vibrational analysis of the monomer. The effects of molecular association through OHâ¯O hydrogen bonding have been described in the dimer structure using geometrical structure analysis, natural bond orbital analysis (NBO), molecular electrostatic potential (MEP) maps and Mulliken charge analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1083, 5 March 2015, Pages 48-56
Journal: Journal of Molecular Structure - Volume 1083, 5 March 2015, Pages 48-56
نویسندگان
G. Subhapriya, S. Kalyanaraman, N. Surumbarkuzhali, S. Vijayalakshmi, V. Krishnakumar,