Dipole Moment and Conformation of CnH2n+1O(CH2CH2O)mH Investigated by the Measurements of Permittivity and FT-IR Spectra in Heptane Solutions and by Ab Initio Calculations

Autor:	Reiji Tanaka, Toshio Matsushita, Mohamed E. El-Hefnawy, Kaori Sameshima
Rok vydání:	2006
Předmět:	Permittivity Dipole Heptane chemistry.chemical_compound Ab initio quantum chemistry methods Chemistry Analytical chemistry Infrared spectroscopy General Chemistry Mole fraction Conformational isomerism Spectral line
Zdroj:	Bulletin of the Chemical Society of Japan. 79:845-856
ISSN:	1348-0634 0009-2673
DOI:	10.1246/bcsj.79.845
Popis:	The apparent dipole moments (μ) of 2-methoxyethanol (C 1 E 1 ), 2-ethoxyethanol (C 2 E 1 ), 2-(2-methoxyethoxy)-ethanol (C 1 E 2 ), and 2-(2-ethoxyethoxy)ethanol (C 2 E 2 ) were determined in heptane solutions for the mole fraction range of 0 < x < 0.03 at T = 298.15 K. To calculate μ values the molar volumes for these solutions and the refractive indices of the pure components were determined at T=298.15K. FT-IR spectra for these solutions were also measured at T = 298 K. The conformations of these compounds and that of the dimer of C 1 E 1 were predicted by ab initio calculations. In order to compare the calculated results with experimental, a statistical calculation was performed. The calculated conformers of the isolated molecules correlated well with the experimental results of the dipole moment and the IR spectra.
Databáze:	OpenAIRE
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