X-RAY CRYSTALLOGRAPHY AND NMR-SPECTROSCOPY OF SOME CYCLOHEXYL ESTERS

Authors
BALDWIN CR BRITTON MM DAVIES SC GILLIES DG HUGHES DL SMITH GW SUTCLIFFE LH
Citation
Cr. Baldwin et al., X-RAY CRYSTALLOGRAPHY AND NMR-SPECTROSCOPY OF SOME CYCLOHEXYL ESTERS, Journal of molecular structure, 403(1-2), 1997, pp. 1-16
Citations number
16
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
403
Issue
1-2
Year of publication
1997
Pages
1 - 16
Database
ISI
SICI code
0022-2860(1997)403:1-2<1:XCANOS>2.0.ZU;2-D
Abstract
The X-ray structures and proton and carbon-13 NMR spectra have been ob tained for two dicyclohexyl esters and one tricyclohexyl ester: namely , di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarb oxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that t he molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of t he compounds investigated.