2017
DOI: 10.1016/j.molstruc.2016.09.017
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Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene)semicarbazide

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Cited by 82 publications
(20 citation statements)
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“…The 13 C NMR spectrum also provides the structural information with regard to different carbon atom present in the molecule. The Gauge-Independent Atomic Orbital (GIAO) method [ 29 , 30 , 31 ] 13 C and 1 H chemical shift calculation of the 24CPA have been made by B3LYP with 6–311++G(d,p) basis set. The experimental 13 C and proton 1 Hspectra are present in Figure 4 (a) and Figure 4 (b)respectively.…”
Section: Resultsmentioning
confidence: 99%
“…The 13 C NMR spectrum also provides the structural information with regard to different carbon atom present in the molecule. The Gauge-Independent Atomic Orbital (GIAO) method [ 29 , 30 , 31 ] 13 C and 1 H chemical shift calculation of the 24CPA have been made by B3LYP with 6–311++G(d,p) basis set. The experimental 13 C and proton 1 Hspectra are present in Figure 4 (a) and Figure 4 (b)respectively.…”
Section: Resultsmentioning
confidence: 99%
“…Molecular electrostatic potential surface analysis is the most successful approach to investigate electrophilic, nucleophilic and radical attack. It is very useful to analyze the molecular reactivity in organic, inorganic, polymer materials and also to identify the bio-molecular nature [ 42 , 43 ]. In the present study, the MEP surface of an ASN molecule is visualized by Gauss View 5.0 program and shown in Figure 11 .…”
Section: Resultsmentioning
confidence: 99%
“…The computed values of dipole moment, polarizability, first order hyperpolarizability and second order hyperpolarizability values are: 4.3301 Debye, 1.919 × 10 −23 esu, 2.869 × 10 −30 esu, -5.948 × 10 −37 esu. The energy gap for the title molecule is 3.558 eV less than that of urea (6.706eV) and the first hyperpolariazability is 22.07 times that of urea [33, 34]. Ortho and meta substitution of chlorine atom reduces the dipole moment while for para substitution dipole moment increases from that of parent molecule (Tables 6.1 and 6.2).…”
Section: Resultsmentioning
confidence: 99%