Matches in SemOpenAlex for { <https://semopenalex.org/work/W2039353721> ?p ?o ?g. }
- W2039353721 endingPage "389" @default.
- W2039353721 startingPage "379" @default.
- W2039353721 abstract "The FT-IR and FT-Raman spectra of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole have been measured in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been carried out with the help of DFT method. The assignments of the vibrational spectra have been carried out with the normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first-order hyperpolarizability (β(0)) and related properties (μ, α(0), and Δα) of 5A4BP3PP are calculated by using HF/6-31G(d,p) method on the finite field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bonding orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of the intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by TDDFT using 6-31G(d,p). The HOMO-LUMO calculations indicating the charge transfer takes place within the molecule." @default.
- W2039353721 created "2016-06-24" @default.
- W2039353721 creator A5025264852 @default.
- W2039353721 creator A5037948514 @default.
- W2039353721 creator A5041649705 @default.
- W2039353721 creator A5050557058 @default.
- W2039353721 date "2012-12-01" @default.
- W2039353721 modified "2023-09-27" @default.
- W2039353721 title "Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole" @default.
- W2039353721 cites W1650728208 @default.
- W2039353721 cites W1879820078 @default.
- W2039353721 cites W1965173894 @default.
- W2039353721 cites W1966491171 @default.
- W2039353721 cites W1967161585 @default.
- W2039353721 cites W1970539176 @default.
- W2039353721 cites W1973915107 @default.
- W2039353721 cites W1975741211 @default.
- W2039353721 cites W1976079272 @default.
- W2039353721 cites W1978140164 @default.
- W2039353721 cites W1979050610 @default.
- W2039353721 cites W1986524605 @default.
- W2039353721 cites W1994446813 @default.
- W2039353721 cites W2003727800 @default.
- W2039353721 cites W2008708918 @default.
- W2039353721 cites W2014698996 @default.
- W2039353721 cites W2017137643 @default.
- W2039353721 cites W2021377183 @default.
- W2039353721 cites W2021745663 @default.
- W2039353721 cites W2025130043 @default.
- W2039353721 cites W2028091184 @default.
- W2039353721 cites W2033330146 @default.
- W2039353721 cites W2034536214 @default.
- W2039353721 cites W2035233937 @default.
- W2039353721 cites W2038767330 @default.
- W2039353721 cites W2044202126 @default.
- W2039353721 cites W2047020624 @default.
- W2039353721 cites W2054684310 @default.
- W2039353721 cites W2055639835 @default.
- W2039353721 cites W2062276968 @default.
- W2039353721 cites W2063620314 @default.
- W2039353721 cites W2064915915 @default.
- W2039353721 cites W2069773501 @default.
- W2039353721 cites W2078100122 @default.
- W2039353721 cites W2080085407 @default.
- W2039353721 cites W2081890624 @default.
- W2039353721 cites W2082234179 @default.
- W2039353721 cites W2085777349 @default.
- W2039353721 cites W2097919031 @default.
- W2039353721 cites W2099042185 @default.
- W2039353721 cites W2138503803 @default.
- W2039353721 cites W2140834483 @default.
- W2039353721 cites W2145875025 @default.
- W2039353721 cites W2151379362 @default.
- W2039353721 cites W2154051665 @default.
- W2039353721 cites W2158334390 @default.
- W2039353721 cites W2324761037 @default.
- W2039353721 cites W2324823338 @default.
- W2039353721 cites W2951655081 @default.
- W2039353721 cites W2951765392 @default.
- W2039353721 cites W2997053893 @default.
- W2039353721 cites W4211217388 @default.
- W2039353721 cites W4230529124 @default.
- W2039353721 cites W4250453020 @default.
- W2039353721 doi "https://doi.org/10.1016/j.saa.2012.09.010" @default.
- W2039353721 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23022613" @default.
- W2039353721 hasPublicationYear "2012" @default.
- W2039353721 type Work @default.
- W2039353721 sameAs 2039353721 @default.
- W2039353721 citedByCount "11" @default.
- W2039353721 countsByYear W20393537212014 @default.
- W2039353721 countsByYear W20393537212016 @default.
- W2039353721 countsByYear W20393537212018 @default.
- W2039353721 countsByYear W20393537212020 @default.
- W2039353721 countsByYear W20393537212021 @default.
- W2039353721 countsByYear W20393537212023 @default.
- W2039353721 crossrefType "journal-article" @default.
- W2039353721 hasAuthorship W2039353721A5025264852 @default.
- W2039353721 hasAuthorship W2039353721A5037948514 @default.
- W2039353721 hasAuthorship W2039353721A5041649705 @default.
- W2039353721 hasAuthorship W2039353721A5050557058 @default.
- W2039353721 hasConcept C121332964 @default.
- W2039353721 hasConcept C130188946 @default.
- W2039353721 hasConcept C139287275 @default.
- W2039353721 hasConcept C139358910 @default.
- W2039353721 hasConcept C14158195 @default.
- W2039353721 hasConcept C147120987 @default.
- W2039353721 hasConcept C147597530 @default.
- W2039353721 hasConcept C152365726 @default.
- W2039353721 hasConcept C178790620 @default.
- W2039353721 hasConcept C185592680 @default.
- W2039353721 hasConcept C189394030 @default.
- W2039353721 hasConcept C20853536 @default.
- W2039353721 hasConcept C2780694488 @default.
- W2039353721 hasConcept C32909587 @default.
- W2039353721 hasConcept C41999313 @default.
- W2039353721 hasConcept C62520636 @default.
- W2039353721 hasConcept C70050531 @default.
- W2039353721 hasConcept C71240020 @default.