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Toplam kayıt 15, listelenen: 1-10
A combined experimental (XRD, FT-IR, and UV-Vis) and DFT computational studies on (E)-N-[4-bromo-2-(trifluromethoxy) phenyl]-1-(5-nitrothiophen-2-yl) methanimine
(TAYLOR & FRANCIS LTD, 2016)
(E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular ...
Molecular structure and vibrational and chemical shift assignments of 3 '-chloro-4-dimethylamino azobenzene by DFT calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene are reported. The ...
Molecular structure, spectroscopic and quantum chemical studies on 2'-chloro-4-dimethlamino azobenzene
(ELSEVIER SCIENCE BV, 2014)
The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 chemical shift values of 2'-chloro-4-dimethlamino azobenzene in the ground state have been calculated using the density functional ...
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)
The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in ...
Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been ...
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative
(ELSEVIER SCIENCE BV, 2016)
The isoindoline compound, 2-(3-chloro-4-(4-chloroPhenoxy)phenyflisoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the ...
Identification of structural and spectral properties of synthesized 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-1-phenylformazans: A combined experimental and DFT study
(ELSEVIER SCI LTD, 2015)
The fomazan compounds 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (1-3) have been synthesized and characterized by FTIR, UV Vis and H-1 NMR spectroscopic techniques and elemental analysis. Quantum chemical ...
Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II)
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
The molecular geometry and vibrational frequencies of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional ...
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol
(TAYLOR & FRANCIS LTD, 2014)
Density functional calculations of the structure, vibrational spectra, molecular electrostatic potential and thermodynamic functions have been performed at the B3LYP/6-311 ++ G(d,p) level of theory for the Schiff base ...
DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRIDYL)AMINOMETHYLIDENE]-2(1H)-NAPHTALENONE
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2012)
Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the ...