Acoustical and computational studies on hydrogen bonded binary mixtures of <i style="mso-bidi-font-style:normal">N,N</i>-dimethylacetamide with alcohols
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Creator |
Nadh, M Lakshmi
Mohan, T Madhu Krishna, T Vijaya Kumar, Ch Ravi Shankar |
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| Date |
2013-05-24T14:03:45Z
2013-05-24T14:03:45Z 2013-06 |
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| Identifier |
0975-1041 (Online); 0019-5596 (Print)
http://hdl.handle.net/123456789/18347 |
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| Description |
406-412
Ultrasonic velocity, density and viscosity measurements have been carried out in the polar binary mixtures of <i style="mso-bidi-font-style:normal">N,N</i>-dimethylacetamide with alcohol (propan-1-ol/propan-2-ol) for various mole fractions at 303.15 K. The experimental data has been used to calculate the parameters-adiabatic compressibility, intermolecular free length, internal pressure, acoustic relaxation time, Wada’s constant, Rao’s constant and excess values. The optimized geometry, harmonic vibrational wave numbers and dipole moments of pure and equimolar binary mixtures have been calculated by <i style="mso-bidi-font-style: normal">ab-initio</i> Hartree-Fock (HF) and Density Functional Theory (DFT-B3LYP) methods with 6-31+G* and 6-311+G** basis sets using Spartan 08 modeling software. Vibrational frequencies during the formation of hydrogen bond in the equimolar binary mixture systems of <i style="mso-bidi-font-style:normal">N,N</i>-dimethylacetamide with alcohol (propan-1-ol/propan-2-ol) are supported by experimental FT-IR spectra. The calculated wave numbers are found to agree well with the experimental wave numbers. |
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| Language |
en_US
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| Publisher |
NISCAIR-CSIR, India
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| Rights |
<a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Source |
IJPAP Vol.51(06) [June 2013]
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| Subject |
Adiabatic compressibility
FT-IR spectra Hartree-Fock Density functional theory |
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| Title |
Acoustical and computational studies on hydrogen bonded binary mixtures of <i style="mso-bidi-font-style:normal">N,N</i>-dimethylacetamide with alcohols
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| Type |
Article
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