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Morphological analysis of the antibacterial action of chitosan on gram-negative bacteria using atomic force microscopy
(CURRENT BIOLOGY LTD, 2013)
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The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. H-1 and C-13 nuclear magnetic ...
Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides
(ELSEVIER SCIENCE BV, 2011)
Vibrational intensities are both experimentally measured and theoretically estimated important physical quantities which are directly related to distributions of the electric charges in a molecule. In this paper, as a novel ...
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 ...
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 ...
Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been ...
Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods
(ELSEVIER SCIENCE BV, 2008)
The Fourier transform Raman (3500-50 cm(-1)) and Fourier transform infrared (4000-400 cm(-1)) spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have been measured in solid phase. The Fourier transform gas ...
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline
(ELSEVIER SCIENCE BV, 2008)
In this work, the experimental and theoretical vibrational spectra of 2-chloro-5-methylaniline (2C15MA, C7H8NCl) were studied. FF-IR and FT-Raman spectra of 2Cl5MA in the liquid phase were recorded in the region 4000-400 ...
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study
(ELSEVIER SCIENCE BV, 2008)
In the present work, the experimental and theoretical vibrational spectra and chemical shifts of 2,3-dibromo-N-methylmaleimide (2,3DBrNMM, C(5)H(3)NO(2)Br(2)) were studied. FT-IR and FT-Raman spectra of 2,3DBrNMM in the ...
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 ...