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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. ...
Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ...
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 ...
FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
(ELSEVIER SCIENCE BV, 2010)
In this work, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing ...
Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid
(ELSEVIER, 2009)
In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)(2)Cl-2) are presented. The Fourier Transform Infrared spectra (4000-400 cm(-1)) ...
DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide
(ELSEVIER SCIENCE BV, 2010)
This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide ...
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline
(TAYLOR & FRANCIS LTD, 2009)
In this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were ...
FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
In this work, the experimental and theoretical vibrational spectra of 2-Chloro-4-methylaniline (2Cl4MA, C7H8NCl) were Studied. FT-IR and FT-Raman spectra of 2Cl4MA in the liquid phase have been recorded in the region ...
FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid
(WILEY, 2010)
The experimental and theoretical study on the structures and vibrations of 5-fluoro-salicylic acid and 5-chloro-salicylic acid (5-FSA and 5-ClSA, C7H5FO3 and C7H5ClO3) is presented. The Fourier transform infrared spectra ...
Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)
(ELSEVIER SCIENCE BV, 2009)
In the present study, the structural properties of para-halogen benzenesulfonamides, 4-XC6H4SO2NH2 (4-chlorobenzenesulfonamicle (I). 4-bromobenzenesulfonamide (II) and 4-fluorobenzenesulfonamide (III)) have been studied ...
