Spectral analysis (FT-IR, FT-Raman, UV and NMR), molecular docking, ADMET properties and computational studies: 2-Hydroxy-5-nitrobenzaldehyde
K Nagarajan, N Surumbarkuzhali, K Parimala - Journal of the Indian …, 2023 - Elsevier
The hybrid correlation method was used to examine the spectra of 2-Hydroxy-5-
nitrobenzaldehyde (2H5NB) in the FT-IR, FT-Raman, UV–Vis and NMR ranges. For the best …
nitrobenzaldehyde (2H5NB) in the FT-IR, FT-Raman, UV–Vis and NMR ranges. For the best …
Spectroscopic and computational characterizations, Hirshfeld surface investigations, anticancer studies and molecular docking analysis of novel NLO 3-hydroxy-3′, 4 …
K Nagarajan, V Krishnakumar, K Parimala - Bulletin of Materials Science, 2023 - Springer
The molecular structure of the compound, spectroscopic investigations (Fourier transform
infrared, FT-Raman and nuclear magnetic resonance), as well as the frontier energy level …
infrared, FT-Raman and nuclear magnetic resonance), as well as the frontier energy level …
Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3, 6, 7, 8 …
K Parimala - Journal of Molecular Modeling, 2023 - Springer
Context The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-
Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3, 6, 7, 8 …
Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3, 6, 7, 8 …
Spectroscopic investigations, hirshfeld surface analysis, anticancer and molecular docking studies of new novel NLO 3-hydroxy-3′, 4′, 5, 7-tetramethoxyflavone
SV Chitra, A Sankar, K Parimala - Journal of the Indian Chemical Society, 2023 - Elsevier
The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman,
and NMR), as well as the frontier energy level and MEP analysis of 3-Hydroxy-3′, 4′, 5, 7 …
and NMR), as well as the frontier energy level and MEP analysis of 3-Hydroxy-3′, 4′, 5, 7 …
Molecular dynamics simulations, molecular docking study, and scaled quantum calculations of 5-hydroxy-2-nitrobenzaldehyde
K Nagarajan, N Surumbarkuzhali, K Parimala - Indian Journal of Physics, 2023 - Springer
The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-
nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges. For the best …
nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges. For the best …
Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3, 4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one
RG SWAMY - Indian Journal of Chemical Technology (IJCT), 2023 - op.niscpr.res.in
The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman,
and NMR) and the frontier energy level analysis of 2-(3, 4-Dimethoxyphenyl)-3-hydroxy-4H …
and NMR) and the frontier energy level analysis of 2-(3, 4-Dimethoxyphenyl)-3-hydroxy-4H …
Experimental and computational study on the spectroscopic approach, hyperpolarizabilities, NBO analysis, ADMET studies, and in-silico ligand-protein docking of 2, 4 …
K Parimala - Polycyclic Aromatic Compounds, 2023 - Taylor & Francis
Abstract The 2, 4, 6-trifluoro-5-chloro pyrimidine (TF5CP) was chosen for extensive
investigation of its theoretical and experimental vibrational assignments, structural …
investigation of its theoretical and experimental vibrational assignments, structural …
Spectral characterizations, molecular docking analysis and quantum computational calculations of 4-hydroxy-3-nitrobenzaldehyde
SV Chitra, A Sankar, K Parimala - Journal of the Indian Chemical Society, 2023 - Elsevier
Abstract The FT-IR, FT-Raman, UV–Vis and NMR spectra of 4-Hydroxy-3-nitrobenzaldehyde
(4H3NB) were examined by the hybrid correlation approach. B3LYP method with 6–311++ …
(4H3NB) were examined by the hybrid correlation approach. B3LYP method with 6–311++ …
Vibrational dynamics, Hirshfeld surface and molecular docking studies by quantum computational analysis of 3-Hydroxy-4-nitrobenzaldehyde
K Nagarajan, N Surumbarkuzhali, K Parimala - Phase Transitions, 2023 - Taylor & Francis
In the present work, we report the experimental and computational investigations of 3-
Hydroxy-4-nitrobenzaldehyde (3H4NB) were examined. Comparing observed and …
Hydroxy-4-nitrobenzaldehyde (3H4NB) were examined. Comparing observed and …
Experimental and computational study on the spectroscopic approach, chemical reactivity, hyperpolarizabilities and in-silico ligand-protein docking of 5-Chloro-2, 4, 6 …
SV Chitra, A Sankar, K Parimala - Journal of the Indian Chemical Society, 2023 - Elsevier
Abstract The 5-Chloro-2, 4, 6-trifluoropyrimidine (5CTFP) was chosen for extensive
investigation of its theoretical and experimental vibrational assignments, structural …
investigation of its theoretical and experimental vibrational assignments, structural …