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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 (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 ...
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 ...
An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations
(ELSEVIER SCIENCE BV, 2008)
In this work, the Fourier transform Raman and Fourier transform infrared spectra of 2-chloronicotinic acid (2-CNA) are recorded in the solid phase. The molecular geometry, vibrational frequencies, infrared intensities and ...
X-ray, FT-Raman, FT-IR spectra and ab initio HF, DFT calculations of 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate
(ELSEVIER SCIENCE BV, 2008)
Molecular structure of methacrylate monomer, 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate (IAOEMA) was determined by X-ray diffraction analysis. The molecule (IAOEMA) crystallizes in monoclinic, space group ...
