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INTERNATIONAL JOURNAL OF CREATIVE RESEARCH THOUGHTS - IJCRT (IJCRT.ORG)
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ISSN Approved Journal No: 2320-2882 | Impact factor: 7.97 | ESTD Year: 2013
Call For Paper - Volume 12 | Issue 7 | Month- July 2024
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Paper Title
Structure, Spectroscopy and Electronic Properties of 1,2,3, triazole pyrazoline hybrid: DFT and Experimental Approach
Authors
Dinesh kumar Matheshwaran, Pooja Shri Senthil kumar, Krishanamoorthy Sundaram, Ravikumar Raju
Keywords
DFT, IR, NMR, NLO, NBO, ESP, 1,2,3 - trizole pyrazoline hybrid
Abstract
In the present work by using density functional theory, the structural parameters and properties of 4-methyl-1-(4-nitrophenyl)-5-5-(2-nitrophenyl)-4-5-dihydro-1H1,2,3 triazole has been confirmed. Optimum geometries, vibration spectra and NMR spectra of 4-methyl-1-(4-nitrophenyl)-5-5-(2-nitrophenyl)-4-5-dihydro-1H1,2,3 triazole (4M4N2NT) were predicted by DFT computations at B3LYP using 6-311++ G(d, p) and 6-31Gbasis functions. IR spectrum was evaluated mathematically and qualitatively by considering PED across individual vibrating mode. Stretching, bending, deformation and vibration, and are examined through chemcraft. 1H and 13C NMR NMR graph is based on SCF GIAO magnetic shielding method are plotted through Gaussian 09W software. In light of Hyperpolarizability values, NLO functionality was investigated and it was discovered that 4M4N2NT could serve to be suitable NLO element.
IJCRT's Publication Details
Unique Identification Number - IJCRT2405261
Paper ID - 259544
Page Number(s) - c395-c405
Pubished in - Volume 12 | Issue 5 | May 2024
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Publisher Name - IJCRT | www.ijcrt.org | ISSN : 2320-2882
E-ISSN Number - 2320-2882
Cite this article
Dinesh kumar Matheshwaran, Pooja Shri Senthil kumar, Krishanamoorthy Sundaram, Ravikumar Raju, "Structure, Spectroscopy and Electronic Properties of 1,2,3, triazole pyrazoline hybrid: DFT and Experimental Approach", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.12, Issue 5, pp.c395-c405, May 2024, Available at :http://www.ijcrt.org/papers/IJCRT2405261.pdf
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ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
ISSN and 7.97 Impact Factor Details
ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
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