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Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.
Mary YS, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA, Fun HK. Mary YS, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:473-82. doi: 10.1016/j.saa.2014.09.060. Epub 2014 Sep 28. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25448948
Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione by density functional methods.
Renjith R, Mary YS, Panicker CY, Varghese HT, Pakosińska-Parys M, Van Alsenoy C, Manojkumar TK. Renjith R, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:500-13. doi: 10.1016/j.saa.2014.01.045. Epub 2014 Jan 21. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24508888
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: van alsenoy c. 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
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'-carboxylate.
Sheena Mary Y, Yohannan Panicker C, Narayana B, Samshuddin S, Sarojini BK, Van Alsenoy C. Sheena Mary Y, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:480-8. doi: 10.1016/j.saa.2014.06.031. Epub 2014 Jun 13. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24973789
Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO, MEP analysis of (E)-3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one by HF and density functional methods.
Najiya A, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Van Alsenoy C. Najiya A, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:526-33. doi: 10.1016/j.saa.2014.06.049. Epub 2014 Jun 14. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24983921
FT-IR, molecular structure, first order hyperpolarizability, MEP, HOMO and LUMO analysis and NBO analysis of 4-[(3-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid.
Raju R, Panicker CY, Nayak PS, Narayana B, Sarojini BK, Van Alsenoy C, Al-Saadi AA. Raju R, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 5;134:63-72. doi: 10.1016/j.saa.2014.06.051. Epub 2014 Jun 25. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25004897
Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations.
Lukose J, Yohannan Panicker C, Nayak PS, Narayana B, Sarojini BK, Van Alsenoy C, Al-Saadi AA. Lukose J, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:608-16. doi: 10.1016/j.saa.2014.07.004. Epub 2014 Jul 11. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25124846
Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde.
Mary YS, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA, Fun HK. Mary YS, et al. Among authors: van alsenoy c. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 5;138:529-38. doi: 10.1016/j.saa.2014.11.041. Epub 2014 Nov 28. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25528512
115 results