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Abstract
In the paper, the influence of solvents on the vibrational spectrum of acrolein will be investigated using ab initio calculations by program Gaussian 98 at 6-31+G(d) level with model Onsager SCRF = Dipole. It was found that these results of the calculation can explain parently the shifts of bands due to the polarizability especially for v(C=0), v(C=C) stretching ones. The FT-Raman spectrum of acrolein has also been recorded for comparison.
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Article Details
Issue: Vol 3 No 1 (2000)
Page No.: 34-43
Published: Jan 31, 2000
Section: Article
DOI: https://doi.org/10.32508/stdj.v3i1.3524
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Copyright: The Authors. This is an open access article distributed under the terms of the Creative Commons Attribution License CC-BY 4.0., which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
How to Cite
Thanh Dat, H., Ai Phuong, D., & Van Den, N. (2000). STUDYING THE INLUENCE OF SOLVENTS ON THE VIBRATIONAL PECTRUM OF ACROLEIN BY AB INITIO CALCULATIONS. Science and Technology Development Journal, 3(1), 34-43. https://doi.org/https://doi.org/10.32508/stdj.v3i1.3524
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