Zobrazeno 1 - 10
of 26
pro vyhledávání: '"N.R. Sheela"'
Publikováno v:
Polycyclic Aromatic Compounds. :1-18
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d56d817184d0bf81821114820662dd5
https://doi.org/10.1080/10406638.2022.2124284
https://doi.org/10.1080/10406638.2022.2124284
Publikováno v:
Chemical Papers. 75:3931-3948
In this work, density functional theory and vibrational spectroscopic studies are carried out to elucidate the structure, physiochemical parameters and biological behaviors of 4-phenylbutyrophenone. By using energy minimization, the optimized structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::08af829a643d5feb3f409b1d01adf5c9
https://doi.org/10.1007/s11696-021-01617-8
https://doi.org/10.1007/s11696-021-01617-8
Autor:
P. Rajeswaran, A. Alfind Paul Frit, R. Rajesh, B. Vijayakumar, Pradeep Katta, N.R. Sheela, S. Muthu
Publikováno v:
Journal of the Indian Chemical Society. 100:100868
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5fb59a8e31c39267724a9cf6fc50ff5a
https://doi.org/10.1016/j.jics.2022.100868
https://doi.org/10.1016/j.jics.2022.100868
Publikováno v:
Journal of Molecular Structure. 1188:99-109
2-Phenylbutanoic acid (2PBA) and its functional derivatives 2-amino-2-Phynylbutanoic acid (2APBA), 2-hydroxy-2-Phenylbutanoic acid (2HPBA) and 2-methyl-2-phenylbutanoic acid (2MPBA) are analyzed by density functional theory (DFT) calculations at B3LY
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::520625fb6c05be5fca8e5eaed0e50741
https://doi.org/10.1016/j.molstruc.2019.03.093
https://doi.org/10.1016/j.molstruc.2019.03.093
Publikováno v:
Journal of Molecular Structure. 1173:583-595
The title compound, 1-Acetyl-4-(4-hydroxyphenyl) piperazine (1A4HP) has been examined by FT-Raman, FT-IR, 1HNMR, 13CNMR and UV–Visible spectra range. By using the density functional theory (DFT) by the method B3LYP and basis set 6-311++G(d,p) the o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e42fd3828d9a483552123ebefde8037b
https://doi.org/10.1016/j.molstruc.2018.07.030
https://doi.org/10.1016/j.molstruc.2018.07.030
Publikováno v:
Computational biology and chemistry. 82
The vibrational wavenumbers of optimized molecular structure of 1-phenylcyclopentane carboxylic acid (1PCPCA) molecule have been calculated by quantum chemical theory and compared with experimental results. The density functional theory (DFT) approac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7e04986ea1d5e1dba4028513e18a04c
https://pubmed.ncbi.nlm.nih.gov/31260880
https://pubmed.ncbi.nlm.nih.gov/31260880
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 112:62-77
The title compound, Phenyl-N-(4-Methyl Phenyl) Nitrone (PN4MPN) was synthesized and characterized by FT-IR, FT-Raman and (1)HNMR, (13)CNMR spectral analysis. The molecular geometry, harmonic vibrational frequencies and bonding features of the title c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::240f544b71548942c3b30beacfc2877b
https://doi.org/10.1016/j.saa.2013.04.007
https://doi.org/10.1016/j.saa.2013.04.007
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 109:272-281
The title compound, 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone (2HPN4MPN) was synthesized and characterized by FT-IR, FT-Raman, UV–Vis and 1HNMR, 13CNMR spectral analysis. The molecular geometry, harmonic vibrational frequencies and bonding feat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9979e1d107a66e28b11f632d4b39a254
https://doi.org/10.1016/j.saa.2013.03.030
https://doi.org/10.1016/j.saa.2013.03.030
Publikováno v:
Molecular Simulation. 37:1276-1288
The Fourier transform Raman (FTR) and Fourier transform infrared (FTIR) spectra of 2-bis (2-chloroethyl) aminoperhydro-1,3,2-oxazaphosphorinane-2-oxide were recorded in the regions 4000–100 cm− 1 and 4000–400 cm1, respectively, in the solid pha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66c06db9d16da7651f634fd607d41ee1
https://doi.org/10.1080/08927022.2011.597395
https://doi.org/10.1080/08927022.2011.597395
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