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Toplam kayıt 5, listelenen: 1-5
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 ...
Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated ...
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 ...
Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine
(ELSEVIER SCIENCE BV, 2013)
The Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray ...
First principles studies of hydrogen sulfide adsorption and dissociation on NiAl(110)-(2x2)
(NATL INST OPTOELECTRONICS, 2013)
The molecular and dissociative adsorption of H2S molecule on NiAl(110) surface is examined using density functional theory (DFT). We have considered the five possible adsorption sites given in Fig.1. We have found that the ...