S
S. Janani
Researcher at Queen Mary's College
Publications - 5
Citations - 142
S. Janani is an academic researcher from Queen Mary's College. The author has contributed to research in topics: HOMO/LUMO & Molecule. The author has an hindex of 4, co-authored 5 publications receiving 48 citations.
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DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent
TL;DR: In this paper, the molecular structure of the title compound has been investigated using experimental (FT-IR, FT-Raman and NMR) and theoretical (DFT) techniques.
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PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative
TL;DR: To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor.
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Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach
TL;DR: In this paper, the structural, electrical, chemical and biological activities of 2,2-dimethyl-N-(2-pyridinyl)propanamide were reported.
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Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide
TL;DR: In this article, the most stable structure of the N2M5MB was analyzed by employing Density Functional Theory (DFT) at different functional such as B3lyP, PBEPBE, TPSSTPSS and IEF-PCM (Freebase) and Cationic (B3LYP, IEF -PCM)/ 6-311++G (d,p) basis set level.
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Vibrational and computational analysis for molecular structure properties of N-(2-(trifluoromethyl)phenyl)acetamide: Density functional theory approach
S. Aayisha,Timiri Sathyamurthy Renuga Devi,S. Janani,S. Muthu,M. Raja,S. Sevvanthi,Bhanumathy Ramarathinam Raajaraman +6 more
TL;DR: In this article, a conformational study using potential energy surface analysis was performed and its minimum energy conformer has been obtained for N-(2-(Trifluoromethyl)phenyl)acetamide.