CONFORMATIONAL-ANALYSIS OF THE CIS-1,2-BIS(TRIMETHYLSILYL)CYCLOHEXANEAND TRANS-1,2-BIS(TRIMETHYLSILYL)CYCLOHEXANE (BTMSC) - MOLECULAR MECHANICS CALCULATIONS AND NUCLEAR-MAGNETIC-RESONANCE SPECTROSCOPY - A PREFERRED DIAXIAL CONFORMATION FOR THE TRANS-ISOMER

Authors
NUNEZ R UNWALLA RJ CARTLEDGE FK CHO SG RICHES BH GLENN MP HUNGERFORD NL LAMBERT LK BRECKNELL DJ KITCHING W
Citation
R. Nunez et al., CONFORMATIONAL-ANALYSIS OF THE CIS-1,2-BIS(TRIMETHYLSILYL)CYCLOHEXANEAND TRANS-1,2-BIS(TRIMETHYLSILYL)CYCLOHEXANE (BTMSC) - MOLECULAR MECHANICS CALCULATIONS AND NUCLEAR-MAGNETIC-RESONANCE SPECTROSCOPY - A PREFERRED DIAXIAL CONFORMATION FOR THE TRANS-ISOMER, Perkin transactions. 2, (7), 1997, pp. 1365-1368
Citations number
17
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Perkin transactions. 2 → ACNP
ISSN journal
03009580
Issue
7
Year of publication
1997
Pages
1365 - 1368
Database
ISI
SICI code
0300-9580(1997):7<1365:COTC>2.0.ZU;2-5
Abstract
Molecular mechanics calculations (MM3-92) suggest that a slightly dist orted diaxial chair conformation of trans-1,2-bis(trimethylsilyl)cyclo hexane is at least 1.26 kcal mol(-1) (1 cal = 4.184 J) lower in steric energy than the diequatorial form, and this is supported by NOED spec tra, magnitudes of vic-H-1-H-1 spin coupling constants, and low temper ature (190 K) C-13 NMR spectroscopic measurements, which place the fre e energy difference between 1.5 and 1.7 kcal mol(-1).