Search Results - "Sampathkrishnan, S."

Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods by Sheela, N.R., Muthu, S., Sampathkrishnan, S.

“…Molecular structure of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile (4-HTMDBN). A complete vibrational analysis is performed by combining the…”
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Quantum Chemical Computations, Molecular Docking, Experimental and DFT Calculation of 4-Amino-3-Phenylbutanoic Acid by Charanya, C., Sampathkrishnan, S., Balamurugan, N.

“…In this examination, we report a combined experimental and theoretical study on molecular structure and vibrational spectra of 4-amino-3-phenylbutanoic acid…”
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Molecular Docking and Quantum Chemical Computations of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic Acid Based on Density Functional Theory by Charanya, C., Sampathkrishnan, S., Balamurugan, N.

“…Quantum computational calculations of energies and geometries of 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid have been performed by DFT level…”
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Synthesis, Quantum Computational Analysis and Molecular Docking of 3-(2-Hydroxyphenyl)-1-Phenyl Propanone: A Combined Experimental and Theoretical Analysis by Charanya, C., Sampathkrishnan, S., Kumutha, R., Praveena, J., Bhaskaran, A., Prabakaran, A., Balamurugan, N.

“…The newly synthesized 3-(2-Hydroxyphenyl)-1-phenyl propenone was analyzed. In this work, optimization of the 3-(2-hydroxyphenyl)-1-phenyl propanone was carried…”
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Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 2-amino-5-bromo-benzoic acid methyl ester by Balamurugan, N., Charanya, C., SampathKrishnan, S., Muthu, S.

“…Molecular structure of 2-amino-5-bromobenzoic acid methyl ester (2A5BrBAMe). A complete vibrational analysis is performed by combining the experimental and…”
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Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid by Natarajan, Balamurugan

“…In this study, the FTIR, FT-Raman and UV-visible Spectra of furosemide molecule, C12H11ClN2O5S (with named,…”
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Synthesis, growth, structural, thermal and optical studies of pyrrolidinium-2-carboxylate-4-nitrophenol single crystals by Swarna Sowmya, N., Sampathkrishnan, S., Vidyalakshmi, Y., Sudhahar, S., Mohan Kumar, R.

“…[Display omitted] •Organic PCN crystal was grown by slow evaporation method.•PCN belongs to orthorhombic crystal system with space group P212121.•PCN crystal…”
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Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone by Sheela, N.R., Sampathkrishnan, S., Thirumalai Kumar, M., Muthu, S.

“…The compound was synthesized from freshly distilled benzaldehyde (1.06g,0.01m) in ethanol (30ml) was added to 4-methyl phenyl hydroxylamine (1.85g, 0.015m) in…”
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Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone by Sheela, N.R., Sampathkrishnan, S., Thirumalai Kumar, M., Muthu, S.

“…Molecular structure of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone (2HPN4MPN). A complete vibrational analysis is performed by combining the experimental and…”
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Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory by Sheela, N.R., Muthu, S., Sampathkrishnan, S., Al-Saadi, Abdulaziz A.

“…The Fourier Transform Infrared and Raman spectra of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine are recorded in solid phase, the…”
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Experimental and computational study on molecular structure and vibrational analysis of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol by normal coordinate treatment by Santhana Krishnan, V., SampathKrishnan, S., Muthu, S., Renuga, S.

“…The Fourier transform infrared and Fourier transform Raman spectra of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol are recorded in solid phase, the harmonic…”
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Crystal structure of piperidinium 4-nitrophenolate by Sowmya, N. Swarna, Sampathkrishnan, S., Sudhahar, S., Chakkaravarthi, G., Kumar, R. Mohan

“…In the title molecular salt, C 5 H 12 N + ·C 6 H 4 NO 3 − , the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the…”
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Crystal structure of 2-phenylethylaminium 4-nitrophenolate monohydrate by Sowmya, N. Swarna, Sampathkrishnan, S., Sudhahar, S., Kumar, R. Mohan, Chakkaravarthi, G.

“…In the title hydrated molecular salt, C 8 H 12 N + ·C 6 H 4 NO 3 − ·H 2 O, the conformation of the side chain in the cation is anti [C—C—C—N = 179.62 (12)°]…”
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Crystal structure of 2-phenyl-ethanaminium 3-carb-oxy-prop-2-enoate by Sowmya, N Swarna, Sampathkrishnan, S, Akilan, R, Chakkaravarthi, G, Kumar, R Mohan

“…The title mol-ecular salt, C8H12N(+)·C4H3O4 (-), crystallized with two independent cations and anions in the asymmetric unit. The ethanaminium side chains of…”
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Crystal structure of 2-phenylethanaminium 3-carboxyprop-2-enoate by Sowmya, N. Swarna, Sampathkrishnan, S., Akilan, R., Chakkaravarthi, G., Kumar, R. Mohan

“…The title molecular salt, C 8 H 12 N + ·C 4 H 3 O 4 − , crystallized with two independent cations and anions in the asymmetric unit. The ethanaminium side…”
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Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1S,2R)-2-amino-1-phenylpropan-1-ol using Density Functional Theory by Charanya, C., Sampathkrishnan, S., Balamurugan, N.

“…In this study, the Fourier Transform Infrared (FT-IR) and FT-Raman of (1S,2R)-2-amino-1-phenylpropan-1-ol (abbreviated as 2APPO) have been recorded in the…”
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Quantum Chemical Computations, Molecular Docking, Vibrational Spectroscopic Analysis, Non-Linear Optical Properties and DFT Calculation of 2-[(2,3-Dimethylphenyl)Amino]Benzoic Acid by Charanya, C., Sampathkrishnan, S., Balamurugan, N.

“…This work present the FT-IR and FT-Raman spectra of 2-[(2,3-dimethylphenyl)amino]benzoic acid [2DPABA] have been recorded and analyzed. All the theoretical…”
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Crystal structure of 2-phenyl-ethyl-amin-ium 4-nitro-phenolate monohydrate by Sowmya, N Swarna, Sampathkrishnan, S, Sudhahar, S, Kumar, R Mohan, Chakkaravarthi, G

“…In the title hydrated mol-ecular salt, C8H12N(+)·C6H4NO3 (-)·H2O, the conformation of the side chain in the cation is anti [C-C-C-N = 179.62 (12)°] and the…”
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Crystal structure of piperidinium 4-nitro-phenolate by Sowmya, N Swarna, Sampathkrishnan, S, Sudhahar, S, Chakkaravarthi, G, Kumar, R Mohan

“…In the title mol-ecular salt, C5H12N(+)·C6H4NO3 (-), the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the anion,…”
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Vibrational spectroscopic studies of L-Alaninium oxalate by Balamurugan, N., Charanya, C., Sampathkrishnan, S.

“…An organic crystal of L-Alaninium oxalate single crystal, belongs to the amino acid group, was grown by the slow evaporation solution growth technique at room…”
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