Vibrational frequencies and structure of cyclopropenone from ab initio calculations Academic Article

abstract

• Several calculations with different basis sets have been carried out to better understand the unusual vibrational frequencies of cyclopropenone. It is shown that the bands at 1840, 1483, and 1026 cm-1 are predominantly the C=O, C=C, and symmetric C-C stretches. However, for the first and last of these there is strong interaction between the C=O and C-C stretches. The results differ quantitatively from a previous normal coordinate calculation and interpretation. 2004 Elsevier B.V. All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

• Yang, J., McCann, K., & Laane, J.

citation count

• 17

complete list of authors

• Yang, J||McCann, K||Laane, J

publication date

• June 2004

publisher

• Elsevier  Publisher

published in

• JOURNAL OF MOLECULAR STRUCTURE  Journal

keywords

• Ab Initio Calculations
• Cyclopropenone
• Vibrational Coupling
• Vibrational Spectra

Digital Object Identifier (DOI)

• 10.1016/j.molstruc.2003.12.046

start page

• 339

end page

• 343

volume

• 695

URL

• http://dx.doi.org/10.1016/j.molstruc.2003.12.046