NDLI: Comment on the ab initio vibrational analysis of the rotational isomers of Acrolein

Content Provider	Springer Nature Link
Author	Panchenko, Yu. N. Abramenkov, A. V. Bock, Ch. W.
Copyright Year	2011
Abstract	Due to the publication of a number of contradictory assignments of the vibrational wave numbers of rotational isomers of Acrolein in the ground electronic state, the analysis of their vibrational spectra is repeated based on the previously calculated scaled ab initio force fields. With the use of the reported results that predicted the force fields of trans-acrolein in the $^{1}$(n,π) and $^{3}$(n, π) states at the CASSCF/cc-pVTZ level, the experimental vibrational bands are analyzed in these excited electronic states based on well-established regularities. It is noted that in the assignment of the calculated vibrational wave numbers of the molecule, the isotopic shifts in the ground and excited electronic states $^{1}$(n, π) and $^{3}$(n, π) are taken into account. The previously considered calculated potential curves of the internal rotation of acrolein in combination with the data on the difference in the enthalpies (ΔH $_{0}$) of conformers allow a choice to be made in favor of one of the variants of the torsional vibration wave numbers that have been reported in the literature.
Starting Page	42
Ending Page	53
Page Count	12
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	52
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2011-03-31
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	trans- and cis-acrolein vibrational spectra ground and lowest excited electronic states isotopic shifts Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Atomic/Molecular Structure and Spectra Solid State Physics Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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