Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/19124
DC Field | Value | Language |
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dc.contributor.author | Muthukkumar M. | - |
dc.contributor.author | Bhuvaneswari T. | - |
dc.contributor.author | Venkatesh G. | - |
dc.contributor.author | Kamal C. | - |
dc.contributor.author | Vennila P. | - |
dc.contributor.author | Armaković Stevan | - |
dc.contributor.author | Armaković Sanja | - |
dc.contributor.author | Sheena Mary Y. | - |
dc.contributor.author | Yohannan Panicker C. | - |
dc.date.accessioned | 2020-12-13T13:24:46Z | - |
dc.date.available | 2020-12-13T13:24:46Z | - |
dc.date.issued | 2018 | - |
dc.identifier.issn | 0167-7322 | - |
dc.identifier.uri | https://open.uns.ac.rs/handle/123456789/19124 | - |
dc.description.abstract | © 2018 The (E)‑1‑(3, 5 dibromo benzylidene) semicarbazide (35DBBS) has been synthesized and characterized using Fourier-transform infrared (FT-IR), Fourier transform Raman (FT-Raman),1H and13C Nuclear magnetic resonance (NMR) spectral analyzes. Fukui functions, molecular electrostatic potential (MEP), bond dissociation energies (BDE) and average local ionization energy (ALIE) values have been studied with help of Density Functional Theory (DFT). Further, the stability of 35DBBS in water has been analyzed using molecular dynamics (MD) simulations. The optimized molecular geometrical parameters such as bond length, bond angle and dihedral angle were calculated in different phases viz., gaseous and aqueous and were compared with experimental values. The title compound's binding energy and antifungal ability of the title compound were evaluated using molecular docking studies. Further, Nonlinear Optical Properties (NLO) of 35DBBS have been examined by first order hyperpolarizability studies. | en |
dc.language.iso | en | - |
dc.relation.ispartof | Journal of Molecular Liquids | en |
dc.source | CRIS UNS | - |
dc.source.uri | http://cris.uns.ac.rs | - |
dc.title | Synthesis, characterization and computational studies of semicarbazide derivative | en |
dc.type | Journal/Magazine Article | en |
dc.identifier.doi | 10.1016/j.molliq.2018.09.123 | - |
dc.identifier.scopus | 85054065439 | - |
dc.identifier.url | https://www.cris.uns.ac.rs/record.jsf?recordId=109159&source=BEOPEN&language=en | en |
dc.relation.lastpage | 495 | - |
dc.relation.firstpage | 481 | - |
dc.relation.volume | 272 | - |
dc.identifier.externalcrisreference | (BISIS)109159 | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
crisitem.author.dept | Prirodno-matematički fakultet, Departman za fiziku | - |
crisitem.author.dept | Prirodno-matematički fakultet, Departman za hemiju, biohemiju i zaštitu životne sredine | - |
crisitem.author.parentorg | Prirodno-matematički fakultet | - |
crisitem.author.parentorg | Prirodno-matematički fakultet | - |
Appears in Collections: | PMF Publikacije/Publications |
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