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Mary Y, Sheena, Mary Y, Shyma, Varghese, Hema Tresa, Yohannan Panicker, C., Marchewka, M.K., Manojkumar, T.K., Alsenoy, ChristianVan. (1390). Vibrational Spectroscopic Studies And Computational Study Of 2,4-Diamino-6-Methyl-1,3,5-Triazin-1-Ium 4-Cyanobenzoate. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(4), 209-222.
Sheena Mary Y; Shyma Mary Y; Hema Tresa Varghese; C. Yohannan Panicker; M.K. Marchewka; T.K. Manojkumar; ChristianVan Alsenoy. "Vibrational Spectroscopic Studies And Computational Study Of 2,4-Diamino-6-Methyl-1,3,5-Triazin-1-Ium 4-Cyanobenzoate". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2, 4, 1390, 209-222.
Mary Y, Sheena, Mary Y, Shyma, Varghese, Hema Tresa, Yohannan Panicker, C., Marchewka, M.K., Manojkumar, T.K., Alsenoy, ChristianVan. (1390). 'Vibrational Spectroscopic Studies And Computational Study Of 2,4-Diamino-6-Methyl-1,3,5-Triazin-1-Ium 4-Cyanobenzoate', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(4), pp. 209-222.
Mary Y, Sheena, Mary Y, Shyma, Varghese, Hema Tresa, Yohannan Panicker, C., Marchewka, M.K., Manojkumar, T.K., Alsenoy, ChristianVan. Vibrational Spectroscopic Studies And Computational Study Of 2,4-Diamino-6-Methyl-1,3,5-Triazin-1-Ium 4-Cyanobenzoate. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1390; 2(4): 209-222.

Vibrational Spectroscopic Studies And Computational Study Of 2,4-Diamino-6-Methyl-1,3,5-Triazin-1-Ium 4-Cyanobenzoate

International Journal of Industrial Chemistry
دوره 2، شماره 4، اسفند 2011، صفحه 209-222
نوع مقاله: research article
نویسندگان
Sheena Mary Y1؛ Shyma Mary Y1؛ Hema Tresa Varghese1؛ C. Yohannan Panicker* 2؛ M.K. Marchewka3؛ T.K. Manojkumar4؛ ChristianVan Alsenoy5
1Department of Physics, Fatima Mata National College, Kollam, Kerala, India
2Temporary address: Department of Physics, Mar Ivanios College, Nalanchira, Kerala, India
3Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okolna 2, 50-422 Wroclaw, Poland
4Indian Institute of Information Technology and Management – Kerala, Technopark, Thiruvananthapuram, India
5Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium
چکیده
Crystals of 2, 4-diamino-6-methyl-1, 3, 5-triazin-1-ium 4-cyanobenzoate are triclinic P-1 with a=7.2920, b=7.3680, c=12.8640 Å3, V=644.84 Å3 and Z=2. The IR spectrum of 2, 4-diamino-6-methyl-1, 3, 5-triazin-1-ium 4-cyanobenzoate was recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G (d), B3PW91/6-31G (d) and B3LYP/6-31G (d) basis. The data obtained from vibrational wavenumber calculations with potential energy distribution analysis are used to assign vibrational bands obtained in infrared spectroscopy of the studied molecule. Intense hydrogen-bonded network is present in the crystal structure of the complex with noticeable vibrational effects. The first hyperpolarizability and infrared intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The geometrical parameters of the title compound are in agreement with XRD crystal structure data. Second order perturbation theory analysis of fock matrix in NBO basis shows that the major charge transfer from triazine to benzoic acid is from the lone pair of oxygen to N-H bond participating in the hydrogen bond.
کلیدواژه‌ها
DFT؛ HYPERPOLARIZABILITY؛ IR؛ NBO ANALYSIS؛ TRIAZINE؛ XRD
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تعداد مشاهده مقاله: 38


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