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Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations.
Sheena Mary Y, Raju K, Panicker CY, Al-Saadi AA, Thiemann T, Van Alsenoy C. Sheena Mary Y, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:638-46. doi: 10.1016/j.saa.2014.02.194. Epub 2014 Mar 19. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24704480
Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione.
Renjith R, Sheena Mary Y, Yohannan Panicker C, Varghese HT, Pakosińska-Parys M, Van Alsenoy C, Al-Saadi AA. Renjith R, et al. Among authors: sheena mary y. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Aug 14;129:438-50. doi: 10.1016/j.saa.2014.03.077. Epub 2014 Apr 1. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24747931
Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one by HF and density functional methods.
Sheena Mary Y, Yohannan Panicker C, Anto PL, Sapnakumari M, Narayana B, Sarojini BK. Sheena Mary Y, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:81-92. doi: 10.1016/j.saa.2014.06.140. Epub 2014 Jul 8. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25062053
Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone.
Sheena Mary Y, Yamuna TS, Panicker CY, Yathirajan HS, Siddegowda MS, Al-Saadi AA, Van Alsenoy C, War JA. Sheena Mary Y, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:652-61. doi: 10.1016/j.saa.2014.07.079. Epub 2014 Aug 8. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25128678
Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
Sheena Mary Y, Yohannan Panicker C, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA. Sheena Mary Y, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 5;138:73-84. doi: 10.1016/j.saa.2014.11.012. Epub 2014 Nov 13. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25463053
18 results