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
IR@CGCRI: CSIR-Central Glass and Ceramic Research Institute, Kolkata
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| Title |
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
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| Creator |
Srivastava, S K
Ojha, Animesh K Sinha, P K Asthana, B P Singh, Ranjan K. |
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| Subject |
Processing Science
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| Description |
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
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| Publisher |
John Wiley & Sons
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| Date |
2006-01-12
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://cgcri.csircentral.net/608/1/604.pdf
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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| Relation |
http://cgcri.csircentral.net/608/
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