Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first …
Abstract Formononetin [7-hydroxy-3 (4-methoxyphenyl) chromone or 4′-methoxy daidzein]
is a soy isoflavonoid that is found abundantly in traditional Chinese medicine Astragalus …
is a soy isoflavonoid that is found abundantly in traditional Chinese medicine Astragalus …
Vibrational analysis, NBO analysis, NMR, UV–VIS, hyperpolarizability analysis of Trimethadione by density functional theory
SP Vijayachamundeeswari, BY Narayana… - Journal of Molecular …, 2015 - Elsevier
Trimethadione (TMD) is an anticonvulsant drug widely used against absences seizures. We
have characterised the TMD by various spectra including UV–VIS, IR, Raman, GC–MS and …
have characterised the TMD by various spectra including UV–VIS, IR, Raman, GC–MS and …
Spectral analysis, vibrational assignments, NBO analysis, NMR, UV–Vis, hyperpolarizability analysis of 2-aminofluorene by Density Functional Theory
SJ Pradeepa, N Sundaraganesan - Spectrochimica Acta Part A: Molecular …, 2014 - Elsevier
In this present investigation, the collective experimental and theoretical study on molecular
structure, vibrational analysis and NBO analysis has been reported for 2-aminofluorene. FT …
structure, vibrational analysis and NBO analysis has been reported for 2-aminofluorene. FT …
FT-IR, molecular structure, HOMO–LUMO, MEP, NBO analysis and first order hyperpolarizability of Methyl 4, 4 ″-difluoro-5′-methoxy-1, 1′: 3′, 1 ″-terphenyl-4 …
YS Mary, CY Panicker, B Narayana… - … Acta Part A: Molecular …, 2014 - Elsevier
Abstract Methyl 4, 4 ″-difluoro-5′-methoxy-1, 1′: 3′, 1 ″-terphenyl-4′-carboxylate was
prepared by the aromatization of a cyclohexenone derivative, Methyl 4, 6-bis (4 …
prepared by the aromatization of a cyclohexenone derivative, Methyl 4, 6-bis (4 …
Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile
The FT-IR, FT-Raman spectra and XRD of 4′-methylbiphenyl-2-carbonitrile were recorded
and analyzed. The frequencies were computed at various density functional theoretical …
and analyzed. The frequencies were computed at various density functional theoretical …
Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol
V Krishnakumar, D Barathi, R Mathammal… - … Acta Part A: Molecular …, 2014 - Elsevier
Abstract Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with
many practical applications in catalysis, medicine and food chemistry. The FTIR and FT …
many practical applications in catalysis, medicine and food chemistry. The FTIR and FT …
Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree …
M Arivazhagan, S Manivel, S Jeyavijayan… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract The FTIR and FT-Raman spectra of 2-ethylimidazole (2EIDZ) have been recorded
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl) prop-2-enoic anhydride based on density …
YS Mary, K Raju, CY Panicker, AA Al-Saadi… - … Acta Part A: Molecular …, 2014 - Elsevier
The conformational behavior and structural stability of (2E)-3-(3-chlorophenyl) prop-2-enoic
anhydride were investigated by using density functional theory. The optimized molecular …
anhydride were investigated by using density functional theory. The optimized molecular …
Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy) methyl) benzimidazole
YS Mary, PJ Jojo, CY Panicker, C Van Alsenoy… - … Acta Part A: Molecular …, 2014 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 5-chloro-2-((4-chlorophenoxy) methyl) benzimidazole have been …
assignments of 5-chloro-2-((4-chlorophenoxy) methyl) benzimidazole have been …
Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one
S Shukla, A Srivastava, K Srivastava, P Tandon… - Journal of Molecular …, 2020 - Elsevier
Flavonoids are an object of continuously growing interest because of their simple structure
and abundance in nature. Among flavonoids; chalcone derivatives have been identified as …
and abundance in nature. Among flavonoids; chalcone derivatives have been identified as …
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