Matches in SemOpenAlex for { <https://semopenalex.org/work/W653846871> ?p ?o ?g. }
- W653846871 endingPage "991" @default.
- W653846871 startingPage "974" @default.
- W653846871 abstract "Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. The molecular structure, fundamental vibrational wavenumber and intensity of the vibrational bands are interpreted, aided by density functional theory method. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The vibrational analysis of the title compound has been carried out using FT-IR and FT-Raman spectra. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The present investigation is extended to calculate the HOMO-LUMO energy gap, polarizability, Mulliken charges and thermodynamical properties of fluconazole at different temperature. The calculated HOMO-LUMO energy gap shows that the charge transfer occurs within the molecule. The frontier orbital and molecular electrostatic potential surface studies have been employed to understand the active sites of fluconazole. Nonlinear optical properties related to polarizability and hyperpolarizability are also discussed. The absorption characteristics and solvent analysis of fluconazole have been made using UV-Vis spectroscopic method." @default.
- W653846871 created "2016-06-24" @default.
- W653846871 creator A5031080145 @default.
- W653846871 creator A5038212112 @default.
- W653846871 date "2015-11-01" @default.
- W653846871 modified "2023-10-02" @default.
- W653846871 title "Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole" @default.
- W653846871 cites W1650728208 @default.
- W653846871 cites W1963578341 @default.
- W653846871 cites W1965189561 @default.
- W653846871 cites W1971157268 @default.
- W653846871 cites W1977270260 @default.
- W653846871 cites W1986168614 @default.
- W653846871 cites W1986420320 @default.
- W653846871 cites W1986987832 @default.
- W653846871 cites W1990147235 @default.
- W653846871 cites W2009632781 @default.
- W653846871 cites W2014698996 @default.
- W653846871 cites W2018107862 @default.
- W653846871 cites W2021651548 @default.
- W653846871 cites W2024315847 @default.
- W653846871 cites W2027152187 @default.
- W653846871 cites W2028132909 @default.
- W653846871 cites W2030867653 @default.
- W653846871 cites W2031240265 @default.
- W653846871 cites W2040398153 @default.
- W653846871 cites W2048813534 @default.
- W653846871 cites W2052273749 @default.
- W653846871 cites W2053351900 @default.
- W653846871 cites W2056254636 @default.
- W653846871 cites W2057475695 @default.
- W653846871 cites W2062139749 @default.
- W653846871 cites W2067576678 @default.
- W653846871 cites W2069040311 @default.
- W653846871 cites W2077796804 @default.
- W653846871 cites W2080486160 @default.
- W653846871 cites W2085777349 @default.
- W653846871 cites W2090609190 @default.
- W653846871 cites W2103047759 @default.
- W653846871 cites W2110487123 @default.
- W653846871 cites W2129579634 @default.
- W653846871 cites W2133315314 @default.
- W653846871 cites W2133524519 @default.
- W653846871 cites W2140602815 @default.
- W653846871 cites W2150670273 @default.
- W653846871 cites W2225257188 @default.
- W653846871 cites W2225653245 @default.
- W653846871 cites W2315087761 @default.
- W653846871 cites W2320165374 @default.
- W653846871 cites W302533564 @default.
- W653846871 cites W4255912118 @default.
- W653846871 doi "https://doi.org/10.1016/j.saa.2015.06.018" @default.
- W653846871 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26123515" @default.
- W653846871 hasPublicationYear "2015" @default.
- W653846871 type Work @default.
- W653846871 sameAs 653846871 @default.
- W653846871 citedByCount "40" @default.
- W653846871 countsByYear W6538468712016 @default.
- W653846871 countsByYear W6538468712017 @default.
- W653846871 countsByYear W6538468712018 @default.
- W653846871 countsByYear W6538468712019 @default.
- W653846871 countsByYear W6538468712020 @default.
- W653846871 countsByYear W6538468712021 @default.
- W653846871 countsByYear W6538468712022 @default.
- W653846871 countsByYear W6538468712023 @default.
- W653846871 crossrefType "journal-article" @default.
- W653846871 hasAuthorship W653846871A5031080145 @default.
- W653846871 hasAuthorship W653846871A5038212112 @default.
- W653846871 hasConcept C130188946 @default.
- W653846871 hasConcept C139287275 @default.
- W653846871 hasConcept C139358910 @default.
- W653846871 hasConcept C14158195 @default.
- W653846871 hasConcept C147597530 @default.
- W653846871 hasConcept C152365726 @default.
- W653846871 hasConcept C178790620 @default.
- W653846871 hasConcept C185592680 @default.
- W653846871 hasConcept C2780694488 @default.
- W653846871 hasConcept C32909587 @default.
- W653846871 hasConcept C41999313 @default.
- W653846871 hasConceptScore W653846871C130188946 @default.
- W653846871 hasConceptScore W653846871C139287275 @default.
- W653846871 hasConceptScore W653846871C139358910 @default.
- W653846871 hasConceptScore W653846871C14158195 @default.
- W653846871 hasConceptScore W653846871C147597530 @default.
- W653846871 hasConceptScore W653846871C152365726 @default.
- W653846871 hasConceptScore W653846871C178790620 @default.
- W653846871 hasConceptScore W653846871C185592680 @default.
- W653846871 hasConceptScore W653846871C2780694488 @default.
- W653846871 hasConceptScore W653846871C32909587 @default.
- W653846871 hasConceptScore W653846871C41999313 @default.
- W653846871 hasLocation W6538468711 @default.
- W653846871 hasLocation W6538468712 @default.
- W653846871 hasOpenAccess W653846871 @default.
- W653846871 hasPrimaryLocation W6538468711 @default.
- W653846871 hasRelatedWork W2036501225 @default.
- W653846871 hasRelatedWork W2057288911 @default.
- W653846871 hasRelatedWork W2745884174 @default.
- W653846871 hasRelatedWork W2783454359 @default.