DR. LEENA SINHA
Professor
QUANTUM CHEMISTRY
Physics
Basic Details
DR. LEENA SINHA
52072366
Professor
Physics
Qualification Details
| S.No. | Qualification | Name Of University | Passing Year |
|---|---|---|---|
| 1 | Ph.D | LUCKNOW UNIVERSITY | 1996 |
| 2 | M.Sc. | LUCKNOW UNIVERSITY | 1991 |
| 3 | B.Sc. | LUCKNOW UNIVERSITY | 1989 |
Positions Held
| S.No. | Employer | Designation | Employment Period | |
|---|---|---|---|---|
| Date from | Date to | |||
| 1 | O2234Manager, Mahila P.G. College | Reader | 04/05/1996 | 19/10/2006 |
| 2 | O2235Registrar, Lucknow University | Professor | 19/10/2006 | Presently Working |
Academic Details
Recent Significant Publications, Articles, Cases
| S.No. | Title | Journal | Volume/Issue | Year |
|---|---|---|---|---|
| 1 | O8197Study of molecular association in binary mixtures of poly(vinyl pyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol through thermo-acoustical, FT-IR, UV–Vis spectroscopy and DFT studies. | Eur. Phys. J. D | 75 | 2021 |
| 2 | O8199Surface modification and characterization of h-BN-doped PVP thin film and its application as humidity sensor with theoretical DFT calculations | Chemical Papers | 75 | 2021 |
| 3 | O8198Thermoacoustic and DFT Analysis of N, N-Dimethylacetamide (DMA) with 1-Propanol and Methanol at 293.15, 303.15, and 313.15 K | Brazilian Journal of Physics | 51 | 2021 |
| 4 | O8169Thermodynamic, spectroscopic and DFT studies of binary mixtures of poly (vinylpyrrolidone)(PVP) with ethanol, 1-propanol and 1-butanol | Journal of Molecular Liquids | 299, 112237 | 2020 |
| 5 | O8170Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid | Molecular Simulation | 45 (13), 1029-1043 | 2019 |
| 6 | O8172A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate | Journal of Molecular Structure | 1137, 725-741 | 2017 |
| 7 | O8171First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds | Journal of Molecular Structure | 1143, 204-216 | 2017 |
| 8 | O8173Structural and Spectroscopic Analysis of Indole-3-Carbinol by First Principle Calculations | Int J Chem Sci | 15 (4), 212 | 2017 |
| 9 | O81769. Investigations on Molecular Structure, Electronic Properties, NLO Properties and Comparison of Drug-Likeness of Triazolothiadiazole Derivatives by Quantum Methods and QSAR Analysis | Reviews in Theoretical Science | 4 (1), 85-96 | 2016 |
| 10 | O8175Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1, 3, 4-thiadiazol-2-amine | Journal of Molecular Structure | 1108, 112-125 | 2016 |
| 11 | O8177Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study | Journal of Molecular Structure | 1106, 265-276 | 2016 |
| 12 | O8174Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles | Journal of Molecular Structure | 1110, 128-137 | 2016 |
| 13 | O8183A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 143, 147-157 | 2015 |
| 14 | O8184Conformational and spectroscopic behaviors of 2, 4-xylyl isothiocyanate | Journal of Molecular Structure | 1087, 113-120 | 2015 |
| 15 | O8186Development of certain novel N-(2-(2-(2-oxoindolin-3-ylidene) hydrazinecarbonyl) phenyl)-benzamides and 3-(2-oxoindolin-3-ylideneamino)-2-substituted quinazolin-4 (3H)-ones as CFM-1 analogs: Design, s | European Journal of Medicinal Chemistry | 92, 191-201 | 2015 |
| 16 | O8188Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3, 5-Difluoroaniline | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 135, 283-295 | 2015 |
| 17 | O8182Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII) | Journal of enzyme inhibition and medicinal chemistry | 30 (4), 519-523 | 2015 |
| 18 | O8185FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1, 2, 4-triazol-3-yl ]sulfanyl}-N,N-dimethylet | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 140, 1-14 | 2015 |
| 19 | O8187Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 136, 1205-1215 | 2015 |
| 20 | O8179Spectral investigation and theoretical study of zwitterionic and neutral forms of quinolinic acid | Journal of Molecular Structure | 1095, 100-111 | 2015 |
| 21 | O8178Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl) pyrimidine-2, 4 (1H, 3H)-dione using first principles | Journal of Molecular Structure | 1100, 225-236 | 2015 |
| 22 | O8180Structure activity relationship and quantitative structure-activity relationships modeling of antitrypanosomal activities of alkyldiamine cryptolepine derivatives | Journal of Computational and Theoretical Nanoscience | 12 (9), 2421-2427 | 2015 |
| 23 | O8181Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 146, 129-141 | 2015 |
| 24 | O8190FT-IR, FT-Raman, NMR, UV and Quantum Chemical Studies on Monomeric and Dimeric Conformations of 3,5-dimethyl-4-methoxybenzoic acid. | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 123 ;352–362. | 2014 |
| 25 | O8191Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone | SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy | 120 ;126–136. | 2014 |
| 26 | O8189Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 124 ;108–123 | 2014 |
| 27 | O8192An experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra, | SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy | 115 ; 753–766 | 2013 |
| 28 | O8193Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations. | SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy | 109;298–307 | 2013 |
| 29 | O8196Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods | Journal of Molecular Structure | 1022 ;81–88. | 2012 |
| 30 | O8195Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first | Journal of Molecular Structure | 1022;49–60. | 2012 |
| 31 | O8194The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, | 93;33-46 | 2012 |
Teaching Areas / Specialization
| S.No. | Details |
|---|---|
| 1 | O6764Quantum Mechanics, Atomic Physics and Thermal Physics |
Research Areas & Interests
| S.No. | Details |
|---|---|
| 1 | O6763Quantum chemistry; Quantitative structure–activity relationship modelling; Sensors |