کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416690 | 1506914 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electron propagator theory study of 2-aminoethanol conformers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Thirteen low-lying conformers of 2-aminoethanol (AE) has been studied by ab initio calculations at B3LYP, MP2, MP3 and MP4 (SDTQ) levels of theory with aug-cc-pVDZ basis set. The gaucheâ²-Gauche-gaucheâ² (gâ²Ggâ²) conformer having the intramolecular hydrogen bond (HB) OHâ¯N is the most stable one. Vertical ionization energies of the two outer valence molecular orbitals for each conformer predicted with the electron propagator theory are in good agreement with the experimental data in the literature and the temperature dependence of photoelectron spectra (PES) is interpreted when taken into account the Boltzmann populations of the conformers. Natural bond orbital (NBO) analyses exhibit a remarkable influence on the molecular electronic structures by the strong intramolecular HB OHâ¯N and the relative weak intramolecular HB NHâ¯O, leading to the significantly lowered energy levels of the occupied lone-pair molecular orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 91-95
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 91-95
نویسندگان
Kedong Wang, Xu Shan, XiangJun Chen,