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The conformation and vibrational spectra of trans-1,4-dihalocyclohexanes: Part IV. Force constant calculations and spectral correlations

✍ Scribed by T. Woldbaek; C.J. Nielsen; P. Klaeboe

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
987 KB
Volume
66
Category
Article
ISSN
0022-2860

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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