کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417961 | 1506934 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of energetics and mechanisms of cis-trans interconversion of 1,3-diphenyltriazene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
To estimate the solvent effect in the liquid states the PCM method was employed. Both isomers of DPT and all transition state structures reoptimized in water as a polar solvent. All structures stabilized more in water, but order of stability did not change. Optimization of trans dimer supermolecule lead to a bound state with negative binding energy and slightly deformed trans monomer while such calculation for cis conformer was unsuccessful. Electronic transition wavelength (λ) as well as oscillator strength (Æ) for each conformer calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 867, Issues 1â3, 30 October 2008, Pages 47-52
Journal: Journal of Molecular Structure: THEOCHEM - Volume 867, Issues 1â3, 30 October 2008, Pages 47-52
نویسندگان
Saeed Yeganegi, Mahdi Forozani, Abas Ali Keshvari, Mahmood Tajbakhsh,