کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5026089 | 1470591 | 2017 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure, vibrational, factor group, optical and second order polarizability analysis of the l-prolinium trichloroacetate: A computational approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی (عمومی)
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
For the first time the molecular structure, vibrational, optical and nonlinear optical properties of the l-prolinium trichloroacetate (LPTCA) have been determined by B3LYP/6-31++G** level of theory and the obtained properties are well correlated with the experimental report. The factor group investigation was also made and discussed. In the continuation of theoretical studies the TD-DFT approach is applied to study the various key properties. The calculated absorption wavelength value is found at λexc = 174 nm (7 eV). The dipole moment and first order hyperpolarizability were also calculated and found to be comparable with urea. Further, global chemical reactivity descriptors (GCRD), frontier molecular orbitals and molecular electrostatic potential (MEP) are discussed. All the properties suggest that the present material may be a good contender for optoelectronic devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optik - International Journal for Light and Electron Optics - Volume 136, May 2017, Pages 327-335
Journal: Optik - International Journal for Light and Electron Optics - Volume 136, May 2017, Pages 327-335
نویسندگان
Mohd. Shkir, S. Omar, M. Arora, S. AlFaify, V.K. Jain, V. Ganesh,