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Vibrational spectra of eight isotopic species, valence force constants and rotational barrier of 2-chloropropene

✍ Scribed by H. Hunziker; Hs.H. Günthard

Publisher
Elsevier Science
Year
1965
Weight
1017 KB
Volume
21
Category
Article
ISSN
0371-1951

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Vibrational analysis, conformational stability, force constants, barriers to internal rotations, RHF, MP2 and DFT calculations of trans,trans-2,4-hexadiene
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## Abstract Six conformers are proposed for the __trans__,__trans__‐2,4‐hexadiene (TTHD) molecule. Utilizing the 6–31G(d) and 6–311 + G(d) basis sets at the levels of RHF, MP2 with full electron correlation and DFT‐B3LYP, five conformers are found to be transition states, due to the calculated imag