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Abhijit Chakraborty
Researcher at University of Burdwan
Publications - 10
Citations - 71
Abhijit Chakraborty is an academic researcher from University of Burdwan. The author has contributed to research in topics: Potential energy surface & Molecular orbital. The author has an hindex of 4, co-authored 10 publications receiving 46 citations.
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Conformers of 1,2,3,4 –tetrahydroisoquinoline in S0 and S1: An analysis through potential energy surface, hardness principles and vibrational spectroscopy
TL;DR: In this paper, a conformational search for 1, 2, 3, 4-tetrahydroisoquinoline (THIQ) yields a number of conformers in S0 and S1 states.
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Fluorescence excitation spectra, Raman spectra and structure of isochroman in its S1 (π, π∗) state
TL;DR: In this paper, the laser induced fluorescence excitation (FE) spectra of jet-cooled isochroman is used along with the theoretical calculations to assign vibronic levels in 0-500 cm−1 region in the S1 (π, π∗) state.
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Conformational landscape, stability, potential energy curves and vibrations of 1,2,3,4 tetrahydroquinoline
TL;DR: In this article, the twisted conformer with the equatorial hydrogen of the NH group is computed to be the most stable conformer of tetrahydroquinoline in S0 and S1 states at various levels of quantum chemical computations.
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Investigation of the structures, potential energy surface, transition states and vibrational frequencies of a vitamin E precursor-chroman in S0 and S1 states: DFT based computational study
TL;DR: In this article, the twisted structure of chroman was found to be the most stable conformer in S0 and S1 states at various levels of theoretical calculations and the barrier to planarity was calculated to be 3500 ± 300 cm−1 with the twisting angle as 30.5°.
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Conformer selective monohydrated clusters of 1,2,3,4 –tetrahydroisoquinoline in S0: I-Potential energy surface studies, vibrational signatures and NBO analysis
Santu Das,Abhijit Chakraborty +1 more
TL;DR: In this article, the global minima in the potential energy surface of 1, 2, 3, 4-tetrahydroisoquinoline (THIQ) have been computed at the ab initio level and DFT methods with M06-2X and ωB97X-D functionals generated consistent results.