Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

Autor: C. Yohannan Panicker, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković, Y. Sheena Mary, Christian Van Alsenoy, Vidya V. Menon, Anna Bielenica

Publikováno v: Journal of molecular structure

© 2017 Elsevier B.V. A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dabc9b72f5fe726a5e056d7ca17cd474
https://www.cris.uns.ac.rs/record.jsf?recordId=106049&source=OpenAIRE&language=en

Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N'-diphenylmethylidene-5-methyl-1h-pyrazole-3-carbohydrazide

Autor: Vidya V. Menon, Renjith Raveendran Pillai, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković, C. Yohannan Panicker

Publikováno v: Journal of Molecular Structure. 1130:208-222

FT-IR and FT-Raman spectra of N ′-diphenylmethylidene-5-methyl-1 H -pyrazole-3-carbohydrazide were recorded and analyzed. Due to the industrial and biological importance of pyrazole derivatives, we have carried out an extensive quantum chemical stu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a171d45d4100f5d8dfef1276e47ce30f
https://www.cris.uns.ac.rs/record.jsf?recordId=102062&source=OpenAIRE&language=en

Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Autor: Sanja J. Armaković, C. Yohannan Panicker, Vidya V. Menon, Gozde Yalcin, C. Van Alsenoy, Esin Karatas, Ilkay Yildiz, Egemen Foto, Stevan Armaković, Y. Sheena Mary

Publikováno v: Journal of molecular structure

FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of N-H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d616d788b9ecf864cebed50fff1a0a80
https://hdl.handle.net/10067/1402290151162165141

FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations

Autor: Subban Nagarajan, Vidya V. Menon, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, E. Fazal, Y. Sheena Mary, C. Van Alsenoy

Publikováno v: Journal of molecular structure

The FT-IR and FT-Raman spectra of the synthesized compound, 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate is recorded and analyzed. Optimized molecular structure, wave numbers, corresponding assignments regarding 2-isopropyl-5-methylcyclohex

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::599519f03684070406d028ae58fdffcd
https://hdl.handle.net/10067/1446290151162165141

Post-Intensive Care Syndrome Among Survivors in a Safety Net Hospital in South Bronx: A Comparison of Patients With and Without Coronavirus Disease 2019.

Autor: Heraud SO; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Shah V; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Perez-Gutierez V; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Al-Khateeb M; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Fraga SG; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Afzal A; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Rubin M; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Edding S; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Nino J; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Horoub A; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Paracha N; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Gujral M; Department of Critical Care, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Cemalovic N; Department of Critical Care, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA., Menon V; Department of Medicine, New York City Health + Hospitals/Lincoln Medical Center, Bronx, New York, USA.

Publikováno v: Open forum infectious diseases [Open Forum Infect Dis] 2022 Nov 21; Vol. 10 (1), pp. ofac606. Date of Electronic Publication: 2022 Nov 21 (Print Publication: 2023).