X-Ray Crystallography and NMR spectroscopy of some cyclohexyl esters

CR Baldwin; Melanie Britton; SC Davies; DG Gillies; DL Hughes; GW Smith

doi:10.1016/S0022-2860(96)09413-6

X-Ray Crystallography and NMR spectroscopy of some cyclohexyl esters

CR Baldwin, Melanie Britton, SC Davies, DG Gillies, DL Hughes, GW Smith

Chemistry

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.

Original language	English
Pages (from-to)	1-16
Journal	Journal of Molecular Structure
Volume	403
DOIs	https://doi.org/10.1016/S0022-2860(96)09413-6
Publication status	Published - 1 Jan 1997

Keywords

X-ray crystallography; NMR spectroscopy; Stereochemistry; Cyclohexyl ester; High traction fluid

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10.1016/S0022-2860(96)09413-6

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title = "X-Ray Crystallography and NMR spectroscopy of some cyclohexyl esters",

abstract = "The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.",

keywords = " X-ray crystallography; NMR spectroscopy; Stereochemistry; Cyclohexyl ester; High traction fluid",

author = "CR Baldwin and Melanie Britton and SC Davies and DG Gillies and DL Hughes and GW Smith",

year = "1997",

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day = "1",

doi = "10.1016/S0022-2860(96)09413-6",

language = "English",

volume = "403",

pages = "1--16",

journal = "Journal of Molecular Structure",

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TY - JOUR

T1 - X-Ray Crystallography and NMR spectroscopy of some cyclohexyl esters

AU - Baldwin, CR

AU - Britton, Melanie

AU - Davies, SC

AU - Gillies, DG

AU - Hughes, DL

AU - Smith, GW

PY - 1997/1/1

Y1 - 1997/1/1

N2 - The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.

AB - The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.

KW - X-ray crystallography; NMR spectroscopy; Stereochemistry; Cyclohexyl ester; High traction fluid

U2 - 10.1016/S0022-2860(96)09413-6

DO - 10.1016/S0022-2860(96)09413-6

M3 - Article

SN - 0022-2860

VL - 403

SP - 1

EP - 16

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

X-Ray Crystallography and NMR spectroscopy of some cyclohexyl esters

Abstract

Keywords

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