Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.

  title={Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.},
  author={Cristina Puzzarini and Emanuele Penocchio and Malgorzata Biczysko and Vincenzo Barone},
  journal={The journal of physical chemistry. A},
  volume={118 33},
A comprehensive study of the molecular structure and IR spectrum of cis and trans acrolein has been performed by an integrated computational approach coupling methods rooted in the coupled-cluster ansatz and the density functional theory. From the one side, DFT anharmonic force fields allow us to determine very reliable semiexperimental structures for both isomers, which are in remarkable agreement with the geometries issuing from CCSD(T) computations accounting for the extrapolation to the… CONTINUE READING
Recent Discussions
This paper has been referenced on Twitter 2 times over the past 90 days. VIEW TWEETS

From This Paper

Figures, tables, and topics from this paper.
3 Citations
90 References
Similar Papers


Publications referenced by this paper.
Showing 1-10 of 90 references

Conjugation vs hyperconjugation in molecular structure of acrolein

  • S. V. Shishkina, A. I. Slabko, O. V. Shishkin
  • Chem . Phys . Lett .
  • 2013

Chemical accuracy in ab initio thermochemistry and spectroscopy : current strategies and future challenges

  • K. A. Peterson, D. Feller, D. A. Dixon
  • Theor . Chem . Acc .
  • 2012

Similar Papers

Loading similar papers…