INTRAMOLECULAR-PROTON TRANSFER, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3,3c-DIHYDROXY-4,4c-[4,4c-DIPHENYLMETHANEBIS (NITRILOMETHYLIDYNE)]-BIS-PHENOL

Schiff base DFT tautomerism assignment proton transfer intramolecular hydrogen bond AIM.

СТРОЕНИЕ СОЕДИНЕНИЙ [Pd2(H2L1)Cl4] И [Pd2(H2L1)Cl4] - 0,5CH2Cl2 С ХИРАЛЬНЫМ БИС-a-СУЛЬФАНИЛОКСИМОМ - ПРОИЗВОДНЫМ ПРИРОДНОГО МОНОТЕРПЕНОИДА (+)-3-КАРЕНА (H2L1), КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА я-КОМПЛЕКСА Cu(CF3SO3) C 5-(АЛЛИЛТИО)-1-[ 2-(ТРИФТОРОМЕТИЛ)ФЕНИЛ]-Ш-ТЕТРАЗОЛОМ СОСТАВА [Cu2(C11H9F3N4S)2(CF3SO3)2], ...

2015. 56, 5 UDC 541.6:541.67 INTRAMOLECULAR-PROTON TRANSFER, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3,3-DIHYDROXY-4,4-[4,4-DIPHENYLMETHANEBIS (NITRILOMETHYLIDYNE)]-BIS-PHENOL H. Eshtiagh-Hosseini1, S.A. Beyramabadi2, M. Mirzaei1, A. Morsali2, M.A. Naseri3, H. Chegini2, M. Elahi2 3Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran Received January, 13, 2014 1Department of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran 2Department of Chemistry, Mashhad branch, Islamic Azad University, Mashhad, Iran E-mail: beiramabadi6285@mshdiau.ac.ir Revised — July, 11, 2014 A newly synthesized Schiff base 3,3-dihydroxy-4,4-[4,4-diphenylmethanebis(nitrilomethylidyne)]-bis-phenol is characterized experimentally. <...> Also, the geometry optimization for the tautomers, tautomerism and assignment of the IR bands and NMR chemical shifts of the Schiff base were performed using the DFT method. <...> Geometries of four possible tautomers are fully optimized. <...> None of them has a planar structure, but each of the benzene rings is in a separate plane. <...> In the most stable tautomer L1, the phenolic protons are engaged in the intramolecular-hydrogen bond with the azomethine nitrogen atoms. <...> In continuation of our previous works on the chemistry of Schiff bases [12—18 ], herein we report the synthesis, experimental and theoretical investigation of a new Schiff-base (3,3-dihydroxy4,4-[4,4-diphenylmethanebis(nitrilomethylidyne)]-bis-phenol), which is named as L. By comparing the theoretical and experimental results, the validity of the optimized structures has been evaluated. <...> The optimized geometries were confirmed to have no imaginary frequency of the Hessian, which was used for the additional calculations, including the frequencies, NMR chemical shifts, and AIM calculations. <...> The 1H and 13C NMR chemical shifts of the L species were predicted with respect to tetramethylsilane (TMS). <...> Considering two intramolecular proton transfers, there are four possible tautomers for the titled Schiff base, geometries of which are optimized in both gas and solution phases. <...> Structure and B3LYP optimized geometry of L1 together with its labeling 904 H. ESHTIAGH-HOSSEINI, S.A. BEYRAMABADI, M. MIRZAEI ET AL. <...> Table 1 Selected structural parameters of 3,3-dihydroxy-4,4-[4,4-diphenylmethanebis(nitrilomethylidyne)]-bis-phenol Bond length, pm Angle, deg. <...> The benzene rings <...>

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