کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411165 | 1501912 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate](/preview/png/1411165.png)
چکیده انگلیسی
The HeI photoelectron spectra of methyl chloroformate (CH3OC(O)Cl) and methyl cyanoformate (CH3OC(O)CN) in the gas phase have been obtained for the first time. A complete theoretical study involving the calculation of the ionization energies using outer valence Green's functional (OVGF) was performed, based on the calculated and previously reported energetically favorable cis-conformer (the carbonyl group eclipses the methyl group). Calculations of cationic-radical forms were carried out in order to interpret the main characters of the first six highest occupied molecular orbitals (HOMOs). The first vertical ionization potentials are 11.36 eV for CH3OC(O)Cl and 11.65 eV for CH3OC(O)CN, each attributed to {19aâ²(nO(CO), nCl)}â1 and {18aâ²(nO(CO))}â1, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 800, Issues 1â3, 4 December 2006, Pages 62-68
Journal: Journal of Molecular Structure - Volume 800, Issues 1â3, 4 December 2006, Pages 62-68
نویسندگان
Xiao-Qing Zeng, Mao-Fa Ge, Lin Du, Zheng Sun, Dian-Xun Wang,