Detail of "5807-14-7"

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FTIR studies of the interactions of 1,3,5-triazabicyclo[4

FTIR studies of the interactions of 1,3,5-triazabicyclo[4.4.0]dec-5-ene with 4-tert-butylphenol and 4-cyanophenol. Przybylski, Piotr; Wojciechowski, Grzegorz; Brzezinski, Bogumil; Zundel, Georg; Bartl, Franz (Faculty of Chemistry, Adam Mickiewicz University, Poznan PL-60 780, Pol.). Journal of Molecular Structure, 661-662, 171-182 (English) 2003 Elsevier Science B.V. CODEN: JMOSB4.There are some reagents with their cas registry numbers 5807-14-7 and 767-00-0 are used in this study. ISSN: 0022-2860. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) The formation of hydrogen-bonded complexes in the mixts. of 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) with 4-tert-butylphenol and 4-cyanophenol has been studied as a function of the phenol concn. in chloroform and acetonitrile by FTIR spectroscopy. In chloroform, the formation of cyclic hydrogen-bonded structures between the TBD and phenol mols. was obsd. These structures show large proton polarizability due to collective proton motion within these hydrogen bonds indicated by continuous absorptions in the FTIR spectra. In acetonitrile, the cyclic hydrogen-bonded structure is relatively stable in the 1:1 mixts. With increasing concn. of phenol mols. the formation of non-cyclic hydrogen-bonded chains is much more favorable. .

Study of proton transfer between carbon acids and amine bases using computational methods

All Rights Reserved. Study of proton transfer between carbon acids and amine bases using computational methods. Jalili, Seifollah; Soleimani, Mina (Department of Chemistry, K. N. Toosi University of Technology, Tehran 16315-1618, Iran). Journal of Theoretical & Computational Chemistry, 5(3), 633-645 (English) 2006 World Scientific Publishing Co. Pte. Ltd. CODEN: JTCCAC. ISSN: 0219-6336. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) In this work, the proton transfer between carbon acids and amine bases was investigated using computational methods.In this article, certain chemicals are used. Some of their cas registry numbers are 26166-75-6 and 5807-14-7 The effect of substitutions on the interaction between nitro(4-nitrophenyl)methane and 1-(4-nitrophenyl)-1-nitroethane and 1-5-7-triazabicyclo[4,4,0]dec-5-ene (TBD) was investigated. The solvent effects on proton transfer reaction between nitro(4-nitrophenyl)methane and 1-(4-nitrophenyl)-1-nitroethane and TBD have been calcd. in acetonitrile and water solvents. The products of proton transfer reactions between C-acids and 7-methyl-1-5-7-triazabicyclo[4,4,0]dec-5-ene (MTBD) were dissocd. into free ions, while those of the TBD reaction contained a comparable amt. of ions and ion pairs. In addn., the free energy of activation for proton transfer reaction between C-acids and TBD was calcd. The intermol. hydrogen bonding formation between 4-nitrophenylnitromethane and TBD was investigated using the Hartree-Fock method, d. functional theory (DFT), and atoms in mols. (AIM) theory. The effects of hydrogen bonding on structural parameters of model systems were also studied. The results are in agreement with the results of AIM theory. .