Abstract
The microwave spectrum of cyclohexylisocyanate, c–C6H11NCO, has been investigated from 10,000 to 21,000MHz and 44 transitions for the more stable equatorial-trans conformer were assigned. The rotational constants of the ground vibrational state were determined: A=3546.87(28), B=936.12(1) and C=839.06 (1)MHz. With these rotational constants and ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r0 parameters for the equatorial-trans conformer were obtained. Variable temperature (–100 to –55°C) studies of the infrared spectra (3500 to 400cm−1) of cyclohexylisocyanate dissolved in liquid xenon and the infrared spectra of the gas and solid were recorded. Additionally, the Raman spectrum (3600 to 100cm−1) of the liquid was investigated. Two conformers (equatorial-trans and axial-trans) were identified in the fluid states. An enthalpy difference of 397±40cm−1 (4.75±0.47kJ/mol) was obtained from seven conformer pairs with the equatorial-trans form more stable. Ab initio (MP2) calculations have been carried out by using a variety of basis sets.
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