CARS in conformational analysis. Polarization CARS spectra of chlorocyclohexane

Фишман, А. И.; Klimovitskii, Alexander E.; Скворцов, А. И.

doi:10.1002/(sici)1097-4555(199708)28:8<623::aid-jrs141>3.0.co;2-b

Cited by 4 publications

(3 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Equatorial−axial conformational equilibria and molecular structures of monosubstituted halo-derivatives of cyclohexane have been investigated extensively. − A general preference for the equatorial conformer is observed . The reported energy differences show that the equatorial conformer is favored by about 0.3 kcal/mol over the axial one for fluorocyclohexane and likewise by about 0.5−0.7 kcal/mol for chloro-, bromo-, and iodocylohexane. ,,, The rotational spectrum of methylcyclohexane has not been reported, whereas the equatorial form has been determined to be more stable by about 2 kcal/mol, from electron diffraction, low-temperature nuclear magnetic resonance, and ab initio investigations.…”

Section: Introductionmentioning

confidence: 99%

“…Equatorial-axial conformational equilibria and molecular structures of monosubstituted halo-derivatives of cyclohexane have been investigated extensively. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] A general preference for the equatorial conformer is observed. 16 The reported energy differences show that the equatorial conformer is favored by about 0.3 kcal/mol over the axial one for fluorocyclohexane and likewise by about 0.5-0.7 kcal/mol for chloro-, bromo-, and iodocylohexane.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structures and Energetics of Axial and Equatorial 1-Methyl-1-silacyclohexane

et al. 2006

View full text Add to dashboard Cite

The structural differences and the relative energies for the axial and equatorial forms of 1-methyl-1-silacyclohexane have been obtained from the rotational spectra of the normal, 29Si, and all 13C isotopologues of the axial and equatorial forms, observed by molecular beam Fourier transform microwave spectroscopy. The two species appear to have the same energy, within uncertainty limits, ΔE = 0.0 ± 0.2 kcal/mol. Structural parameters (r 0 and r s) are given for the two forms. The main structural differences are discussed. Potential barriers for the methyl group internal rotations (V 3) have been determined for both conformers to be 1.26(1) and 1.48(2) kcal/mol for the axial and equatorial species, respectively.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structures and Energetics of Axial and Equatorial 1-Methyl-1-silacyclohexane

et al. 2006

View full text Add to dashboard Cite

show abstract

“…Equatorial−axial conformational equilibria and molecular structures of monosubstituted halo derivatives of cyclohexane have been investigated extensively. − A general preference for the equatorial conformer is found . We believe that the more precise structural information and energy differences are those obtained by rotational spectroscopy. ,, …”

Section: Introductionmentioning

confidence: 99%

Relative Energy and Structural Differences of Axial and Equatorial 1-Fluoro-1-silacyclohexane

et al. 2006

View full text Add to dashboard Cite

The rotational spectra of the main isotopomer, of the (29)Si and of all (13)C isotopologues of axial and equatorial forms of 1-fluoro-silacyclohexane have been measured by conventional (only main species) and molecular beam Fourier transform microwave spectroscopy. r(0) and partial r(s) structures are given separately for the two forms. The main structural differences are discussed. From dipole moments and relative intensity measurements, a slight preference (E(Eq) - E(Ax) = 42 +/- 24 cm(-1)) for the axial conformer was found. The rotational spectra of some, the most intense, vibrational satellites have also been measured. They belong to the ring-puckering motions.

show abstract