VIBRATIONAL SPECTROSCOPIC STUDIES AND COMPUTATIONAL STUDY OF 2,4-DIAMINO-6-METHYL-1,3,5-TRIAZIN-1-IUM 4-CYANOBENZOATE

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MARY Y. SHEENA; MARY Y. SHYMA; TRESA VARGHESE HEMA; YOHANNAN PANICKER C.; MARCHEWKA M.K.; MANOJKUMAR T.K.; ALSENOY CHRISTIANVAN

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Journal: INTERNATIONAL JOURNAL OF INDUSTRIAL CHEMISTRY (IJIC) Year:2011 | Volume:2 | Issue:4 Page(s): 209-222

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Title

VIBRATIONAL SPECTROSCOPIC STUDIES AND COMPUTATIONAL STUDY OF 2,4-DIAMINO-6-METHYL-1,3,5-TRIAZIN-1-IUM 4-CYANOBENZOATE

Author(s)

Keywords

DFT

HYPERPOLARIZABILITY

NBO ANALYSIS

TRIAZINE

XRD

Abstract

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.

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APA: Copy

MARY Y., SHEENA, MARY Y., SHYMA, TRESA VARGHESE, HEMA, YOHANNAN PANICKER, C., MARCHEWKA, M.K., MANOJKUMAR, T.K., & ALSENOY, CHRISTIANVAN. (2011). 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 (IJIC), 2(4), 209-222. SID. https://sid.ir/paper/321683/en

Vancouver: Copy

MARY Y. SHEENA, MARY Y. SHYMA, TRESA VARGHESE HEMA, 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. INTERNATIONAL JOURNAL OF INDUSTRIAL CHEMISTRY (IJIC)[Internet]. 2011;2(4):209-222. Available from: https://sid.ir/paper/321683/en

IEEE: Copy

SHEENA MARY Y., SHYMA MARY Y., HEMA TRESA VARGHESE, C. YOHANNAN PANICKER, M.K. MARCHEWKA, T.K. MANOJKUMAR, and CHRISTIANVAN ALSENOY, “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 (IJIC), vol. 2, no. 4, pp. 209–222, 2011, [Online]. Available: https://sid.ir/paper/321683/en

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