The conformation and vibrational spectra of trans-1,4-dihalocyclohexanes
1980; Elsevier BV; Volume: 66; Linguagem: Inglês
10.1016/0022-2860(80)80157-8
ISSN1872-8014
AutoresT. Woldbæk, Claus J. Nielsen, P. Klæboe,
Tópico(s)Inorganic and Organometallic Chemistry
ResumoA force field is derived by the overlay technique, iterating on the 48 assigned fundamentals for the ee and the aa conformers of six trans-1,4-dihalocyclohexanes. Some additional fundamentals of three monohalocyclohexanes (chloro-, bromo- and iodocyclohexane) are used in the iterations. The final force field has 49 independent parameters; it is compatible with the Snyder and Schachtschneider valence force field on n-alkyl chlorides, and is adjusted to more than 600 observed frequencies. Practically all the force constants are common to the ee and aa conformers and the force field can be easily transferred to other substituted cyclohexanes. The assigned fundamentals for the six trans-1,4-dihalocyclohexanes (dichloro-, dibromo-, diiodo-, chlorobromo-, chloroiodo- and bromoiodocyclohexane) are correlated and the spectral features discussed. A few new assignments are made for trans-1,4-dichlorocyclohexane.
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