A
Archana Gupta
Researcher at M. J. P. Rohilkhand University
Publications - 54
Citations - 630
Archana Gupta is an academic researcher from M. J. P. Rohilkhand University. The author has contributed to research in topics: Density functional theory & Natural bond orbital. The author has an hindex of 13, co-authored 46 publications receiving 523 citations. Previous affiliations of Archana Gupta include University of Lucknow.
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Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory
TL;DR: In this paper, the structure and vibrational frequencies of the fundamental modes of the optimized geometry of N-(phenyl)-2,2-dichloroacetamide (NPA), N-(2-chloro phenyl), 2,2,dichloredichloromethane (2CPA) and 4CPA have been determined by DFT/B3LYP method.
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Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.
TL;DR: The predicted first hyperpolarizability shows that the 4N4MSP molecule has a reasonably good nonlinear optical (NLO) behavior.
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Density functional theory studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine: Comparison to experimental data
TL;DR: In this paper, the infrared and Raman spectra of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine (HMCBI) have been recorded and analyzed.
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Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one
Rajesh Kumar,Rajesh Kumar,Amit Kumar,Amit Kumar,Vipin Deval,Archana Gupta,Poonam Tandon,Parutagouda Shankaragouda Patil,Prathmesh Deshmukh,Deepika Chaturvedi,J.G. Watve +10 more
TL;DR: In this paper, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the chalcone derivative 3-(2-Chloro-6-fluoropheny1)-1-(2 -thienyl) prop-2-en-1-one (2C6F2SC) is reported.
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Molecular structure, nonlinear optical studies and spectroscopic analysis of chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one by DFT calculations
Amit Kumar,Amit Kumar,Rajesh Kumar,Rajesh Kumar,Archana Gupta,Poonam Tandon,E. Deepak D’silva +6 more
TL;DR: In this paper, a collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of nonlinear optical chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP).