Microwave, Raman, and infrared spectra, r0 structural parameters, conformational stability, and vibrational assignment of cyanocyclohexane

Medium-sized rings: conformational preferences in cyclooctanone driven by transannular repulsive interactions

“…They yielded the rotational and centrifugal distortion constants of Table 2, which improve the former estimated values by several orders of magnitude. Since the rotational transitions of BC1 were very intense, transitions arising from its 13 C and 18 O isotopologues in natural abundance (ca. 1.1% and 0.2%, respectively), were searched for and observed at the expected frequency shifts from the parent species.…”

“…[7][8][9][10][11][12][13][14] These investigations showed that angular strain is dominant, and provided information on how replacement of a methylene group by a heteroatom or a carbonyl group in the ring affects conformation and the balance of intramolecular interactions. Six-membered cycloalkanes and their derivatives were found to prefer a chair conformation with very low levels of ring strain, 6,[15][16][17][18][19] while seven-membered rings suffer some ring strain and undergo pseudorotation.…”

Effects of internal molecular degrees of freedom on the thermal conductivity of some glasses and disordered crystals

“…Interconversion between those involves an energy barrier of ∼ E/k B = 4500 K according to infrared and Raman measurements. [41][42][43] Within the liquid and OD I states both conformations are equally populated, whereas for the low-temperature phase II only the axial chair conformation exists. [41][42][43] The present work reports on phonon scattering phenomena taking place within the ordered and disordered solid phases of C 6 OH and C 6 CN and their experimentally available nonergodic states from measurements of thermal conductivities.…”

“…[41][42][43] Within the liquid and OD I states both conformations are equally populated, whereas for the low-temperature phase II only the axial chair conformation exists. [41][42][43] The present work reports on phonon scattering phenomena taking place within the ordered and disordered solid phases of C 6 OH and C 6 CN and their experimentally available nonergodic states from measurements of thermal conductivities. The results are analyzed within the well-known Debye-Peierls relaxation time model for isotropic solids assuming different mechanisms of long-wave phonon scattering within the OG and orientational ordered phases, and an additional mechanism described by localized short-wavelength vibrational modes according to the Cahill-Pohl model.…”

Conformational stability, infrared and Raman spectra, vibrational assignments, and theoretical calculations of cyclohexylamine

“…Additionally, several pseudohalogen substituted cyclohexanes i.e. cyanocyclohexane [8] and ethynylcyclohexane [9] have been studied and the lowest energy forms have been reported. However, the most stable conformation for cyanocyclohexane is an axial form [8,10] compared to the lowest energy equatorial form determined for all other substituted cyclohexanes in our investigations.…”