An ab initio structural and vibrational analysis of gauche,trans,trans- and gauche,cis,trans-hexa-1,3,5-trienes View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1992-02

AUTHORS

Yurii N. Panchenko, Sergei V. Krasnoshchiokov, Philip George, Charles W. Bock

ABSTRACT

The results of complete geometry optimizations of the high energy stable gauche,Trans,trans- and gauche,Cis,trans- rotamers of hexa-1,3,5-trienes are reported at the RHF/6-31G//RHF/B-31G level. The angles of rotation around one of the single C-C bonds are found to be 33.7° and 45.5°, respectively. The corresponding harmonic force fields of these molecules are also reported at this level and corrected using scale factors transferred from buta 1,3-diene. Aspecial scale factor was used for the central C=C double bond stretching coordinate to take into account vibronic coupling. The theoretical vibrational frequencies, calculated with the scaled quantum mechanical (SQM) force fields, allow a complete interpretation of the experimental vibrational spectra of these molecules. More... »

PAGES

15-26

References to SciGraph publications

Journal

TITLE

Structural Chemistry

ISSUE

1

VOLUME

3

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00671976

DOI

http://dx.doi.org/10.1007/bf00671976

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1005780153


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