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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 ...
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 ...
