Search
Now showing items 1-7 of 7
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 ...
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)) ...
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
(TAYLOR & FRANCIS LTD, 2009)
Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ...
Experimental and theoretical studies on methanesulfonic acid 1-methylhydrazide: Antimicrobial activities of its sulfonyl hydrazone derivatives
(ELSEVIER SCIENCE BV, 2009)
Methanesulfonic acid 1-methylhydrazide (msmh) and its sulfonyl hydrazone derivatives, salicylaldehyde-N-methylmethanesulfonylhydrazone (salmsmh) and 2-hydroxy-1-naphthaldehyde-N-methylmethanesulfonylhydrazone (nafmsmh) ...
Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline
(WILEY-BLACKWELL, 2009)
In this work, the experimental and theoretical vibrational spectra of N1-methyl-2-chloroaniline (C7H8NCl) were studied. FT-IR and FT-Raman spectra of the title molecule in the liquid phase were recorded in the region ...
FT-Raman and FT-IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin
(JOHN WILEY & SONS LTD, 2009)
In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded ...
The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid
(ELSEVIER SCIENCE BV, 2009)
The experimental and theoretical study on the structures and vibrations of 5-bromo-salicylic acid (5-BrSA, C7H5BrO3) are presented. The Fourier transform infrared spectra (4000-400 cm(-1)) and the Fourier transform Raman ...
