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Journal

2004 | 2 | 3 | 456-479

Article title

Theoretical study of structure, vibrational and electronic spectra of isomers of methyl-3-methoxy-2-propenoate

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Languages of publication

EN

Abstracts

EN
A systematic quantum mechanical study of the possible conformations, their relative stabilities, vibrational and electronic spectra and thermodynamic parameters of methyl-3-methoxy-2-propenoate has been reported for the electronic ground (S0) and first excited (S1) states using time-dependent and time-independent Density Functional Theory (DFT) and RHF methods in extended basis sets. Detailed studies have been restricted to the E-isomer, which is found to be substantially more stable than the Z-isomer. Four possible conformers c′Cc, c′Tc, t′Cc, t′Tc, of which the first two are most stable, have been identified in the S0 and S1 states. Electronic excitation to S1 state is accompanied with a reversal in the relative stability of the c′Cc and c′Tc conformers and a substantial reduction in the rotational barrier between them, as compared with the S0 state. Optimized geometries of these conformers in the S0 and S1 states are being reported. Based on suitably scaled RHF/6-31G** and DFT/6-311G** calculations, assignments have been provided to the fundamental vibrational bands of both these conformers in terms of frequency, form and intensity of vibrations and potential energy distribution across the symmetry coordinates in the S0 state. A complete interpretation of the electronic spectra of the conformers has been provided.

Publisher

Journal

Year

Volume

2

Issue

3

Pages

456-479

Physical description

Dates

published
1 - 9 - 2004
online
1 - 9 - 2004

Contributors

author
  • Department of Physics, University of Jammu, 180 006, Jammu-Tawi, India
author
  • Department of Physics, University of Jammu, 180 006, Jammu-Tawi, India
author
  • Department of Physics, University of Jammu, 180 006, Jammu-Tawi, India

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_BF02476201
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