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Now showing items 31-40 of 43
Photophysical, spectroscopic properties and electronic structure of BND: Experiment and theory
(ELSEVIER SCIENCE SA, 2018)
The electronic structure, photophysical and spectroscopic properties of 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) have been researched based on different solvent environments. The refractive index (n) is calculated using ...
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
(SPRINGER/PLENUM PUBLISHERS, 2011)
This work presents the synthesis and characterization of a novel compound, 4-(thiophene-3-ylmethoxy)phthalonitrile (TMP). The spectroscopic properties of the compound were examined by FT-IR, FT-Raman, NMR, and UV techniques. ...
Effect of Fe doping on the CO gas sensing of functional calixarene molecules measured with quartz crystal microbalance technique
(ELSEVIER SCIENCE SA, 2015)
This article presents comprehensive studies of carbon monoxide (CO) responses of bare and iron doped six calix[4]arene derivatives substituted with various functional groups based on quartz crystal microbalance (QCM) ...
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
In this study, the structural properties of hippuric acid (C(9)H(9)NO(3), HA) were studied using density functional theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized at ...
Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2-and 6-bromonicotinic acid
(JOHN WILEY & SONS LTD, 2010)
In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C(6)H(4)BrNO(2)) have been recorded in the region 4000-400 and 3500-50 ...
Synthesis, antimicrobial activity and vibrational spectra OF 4-(2-pyridylazo) resorcinol monosodium and its complexes
(CURRENT BIOLOGY LTD, 2013)
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DFT, FT-IR, FT-Raman and NMR studies of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
(ELSEVIER SCIENCE BV, 2011)
We present a detailed analysis of the structural and vibrational spectra of some novel azo dyes. 2-(Substituted phenylazo)malononitriles were synthesized by the coupling reaction of the diazonium salts, which were prepared ...
Experimental, Semi-theoretical, and Theoretical Electronic and Non-linear Optical Characteristics of ECBP
(Springer, 2020)
The electronic properties of 4,4 '-bis(3-ethyl-N-carbazolyl)-1,1 '-biphenyl (ECBP) have been studied using time-dependent density functional theory. The non-linear optical (NLO) properties and dipole moments were investigated ...
