Konu "B3Lyp" için Makale Koleksiyonu listeleme
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DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine
(Pergamon-Elsevier Science LTD, 2012)FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, ... -
DFT, FT-Raman, and FT-IR investigations of 1-cyclopropylpiperazine
(Maik Nauka/Interperiodica/Springer, 2013)FT-IR and FT-Raman spectra of 1-cyclopropylpiperazine (1cppp) are experimentally examined in the range 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding ... -
FT-IR, NMR SPECTROSCOPIC and QUANTUM MECHANICAL INVESTIGATIONS OF TWO FERROCENE DERIVATIVES
(Chem Soc Ethiopia, 2017)New ferrocene derivatives as N-(3-piperidin-1-ylpropyl) ferrocenamide (Fc-3ppa) and N-( pyridine-3-ylmethyl) ferrocenamide (Fc-3pica) and structural investigations were carried out with H-1, C-13, DEPT 45 or 135, HETCOR, ... -
A Semi-Empirical and Density Functional Theory Study of 2,2 ',3,4-Tetrahydroxy-3 '-sulpho Azobenzene Derivatives and Their Zirconium Complexes
(Asian Journal Of Chemistry, 2013)In this study, certain theoretical properties of three tetrahydroxyazo derivatives and their zirconium complexes, such as stability, reactivity, geometry and energy have been calculated by MOPAC2009 with the PM6 method and ... -
Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study
(Science Press, 2014)FT-IR and Raman spectra of 1-cyclopentylpiperazine (1cppp) have been experimentally examined in the region of 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and ...