Srivastava, S K and Ojha, Animesh K and Sinha, P K and Asthana, B P and Singh, Ranjan K. (2006) Probing self-associated structures of the solute molecule, acrylonitrile, the solvent molecule 2C1-phenol and their binary complexes via concentration-dependent Raman study and DFT calculation. Journal of Raman Spectroscopy, 37 (1-3). pp. 68-75. ISSN 0377-0486

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Raman study of CN-stretching mode of acrylonitrile and ring-breathing mode of 2Cl-phenol was made in the binary mixture of (acrylonitrile + 2Cl-phenol) at different molar ratios of the two components. Raman spectra were recorded in the different spectral regions, 990–1070 cm−1 and 2170–2300 cm−1. Ring-breathing mode of 2Cl-phenol exhibited two components, which were attributed to the neat and self-associated dimer of 2Cl-phenol molecules. The self-associated structure of the dimer was obtained by geometry optimization. Other structures, which were calculated, include self-associated structure of acrylonitrile and the hydrogen-bonded complex of (acrylonitrile + 2Cl-phenol). All the geometry optimizations were made using density functional theory (DFT) and B3LYP functional employing the 6–31 + G(d,p) basis set. The variations of the linewidth and the peak position with concentration are explained on the basis of a model, which includes both the effect of concentration fluctuation in a microscopic volume and the influence of concentration-dependent microviscosity based on a model proposed recently by our group

Item Type: Article
Uncontrolled Keywords: hydrogen bonding;self-association;binary mixture;acrylonitrile;ab initio calculation
Subjects: Processing Science
Depositing User: Mrs Chandana Patra
Date Deposited: 01 Feb 2012 10:50
Last Modified: 01 Feb 2012 10:50

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