Výsledky vyhledávání - "S. Sowrirajan"

Akademický článek

Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies

Autor: C. Geetha Priya, B.R. Venkatraman, S. Sowrirajan, N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam

Publikováno v: Chemical Physics Impact, Vol 7, Iss , Pp 100323- (2023)

The Schiff base was synthesized using the m-bromosalicylaldehyde and ethylenediamine in 1:1 mole ratio. Using the infrared, UV, fluorescence and 1H-13CNMR spectral analysis the m-bromosalicylaldehyde derivative structure was confirmed. Using DFT stud

Externí odkaz: https://doaj.org/article/0ea96f19857d4022b3180fe8d70bc42a

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Akademický článek

Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

Autor: T. Kaviya, P. Rajkumar, N. Elangovan, T. Arulmozhi, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam

Publikováno v: Chemical Physics Impact, Vol 7, Iss , Pp 100315- (2023)

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electr

Externí odkaz: https://doaj.org/article/6735a497a57747a39c6a48a8e609d134

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Akademický článek

Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach

Autor: C.Geetha Priya, B.R. Venkatraman, N. Elangovan, M.Dhinesh Kumar, T. Arulmozhi, S. Sowrirajan, Mohammad Shahidul Islam, Jebasingh Bhagavathsingh

Publikováno v: Chemical Physics Impact, Vol 7, Iss , Pp 100295- (2023)

The absorption studies on serotonin (STO) and platinum metal clusters were investigated. The STO-Pt3 (gas phase) cluster has the maximum adsorption energy, whereas the water medium has the lowest. The gas phase STO-Pt3 absorption energy is -19.18 kca

Externí odkaz: https://doaj.org/article/0d4b7999c88c4b919feb5e6abbd995df

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Akademický článek

Crystal structure, Hirshfeld surface analysis, and computational study of tin (IV) complex: Insights from spectroscopic, anticancer and cytotoxic properties

Autor: C. Bhaskar, N. Elangovan, S. Sowrirajan, S. Chandrasekar, Suliman Yousef Alomar, Asad Nawaz

Publikováno v: Results in Chemistry, Vol 6, Iss , Pp 101036- (2023)

The complex di(p-methylbenzyl) (dibromo)(4,7-diphenyl-1,10-phenanthroline) tin (IV) complex (B1) was synthesized and characterized. For the theoretical investigation, we used DFT. With the help of the Multiwfn software package, topological analysis a

Externí odkaz: https://doaj.org/article/650287bbf57d42e6b7dc6522c340f2c3

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Akademický článek

Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties

Autor: D. Raja Durai, S. Sowrirajan, N. Elangovan, Suliman Yousef Alomar, T. Sankar Ganesan, C. Geetha Priya, B.R. Venkatraman, Asad Nawaz

Publikováno v: Results in Chemistry, Vol 6, Iss , Pp 101030- (2023)

The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The

Externí odkaz: https://doaj.org/article/727621f4cc6b478a9c228335c0e41409

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Akademický článek

Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Autor: S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan

Publikováno v: Chemical Physics Impact, Vol 7, Iss , Pp 100263- (2023)

Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest energy value s

Externí odkaz: https://doaj.org/article/83d92f5a03fd4559b0e731aa998dccf3

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Akademický článek

Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies

Autor: J. Geethapriya, Anitha Rexalin Devaraj, K. Gayathri, R. Swadhi, N. Elangovan, S.Manivel, S. Sowrirajan, Renjith Thomas

Publikováno v: Results in Chemistry, Vol 5, Iss , Pp 100819- (2023)

The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT was used to define the molecular structure and geometry of the compound. The

Externí odkaz: https://doaj.org/article/331865506458496d89a727a8c9f26903

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Akademický článek

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

Autor: N. Elangovan, S. Sowrirajan

Publikováno v: Heliyon, Vol 7, Iss 8, Pp e07724- (2021)

The Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzene sulfonamide (DIDA) compound was synthesis with condensation of 3,5-diiodosalicylaldehyde and sulfadiazine. The compound characterized with FTIR, X-ray crystal

Externí odkaz: https://doaj.org/article/12c8a277efaf4f7787b6a9b4ce8e40a2

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