Microwave Spectrum of Cyclohexanone

Ohnishi, Yoshitake; Kozima, Kunio

doi:10.1246/bcsj.41.1323

Cited by 53 publications

(18 citation statements)

References 5 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Doyle & Turner's (1968) atomic form factors were used for C and O, and the values of Stewart, Davidson & Simpson (1965) were used for H. Standard crystallographic programs were from the XRA Y76 system (Stewart, 1976); the molecular drawings were prepared with OR TEPII (Johnson, 1976). References (a) force-field calculation (this study), (b) force-field calculation (Krane, 1980), (c) force-field calculation (Fournier & Waegell, 1970), (d) CNDO/2 calculation (Fournier, 1975), (e) microwave spectroscopy, parameter set IV (Ohnishi & Kozima, 1968).…”

Section: Methodsmentioning

confidence: 99%

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O

Mo¹,

Winther²,

Scrimgeour³

1989

Acta Crystallogr Sect B

View full text Add to dashboard Cite

Section: Methodsmentioning

confidence: 99%

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O

Mo¹,

Winther²,

Scrimgeour³

1989

Acta Crystallogr Sect B

View full text Add to dashboard Cite

“…[1][2][3] The dipole moment of cyclohexanone was measured to be 2.87 (4) Debye from the Stark displacements of a few microwave transitions.2 The geometry of cyclohexanone was further improved by least-squares analysis of both by the gas-phase electron diffraction and microwave data. 3 The heavy atom structural parameters for the chair form of its ground state are reported.…”

mentioning

confidence: 99%

“…[1][2][3] The dipole moment of cyclohexanone was measured to be 2.87 (4) Debye from the Stark displacements of a few microwave transitions.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Dipole Moments of Methyl - Substituted Cyclohexanone

Ka¹,

Kim²,

2011

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

The structure of cyclohexanone from electron diffraction study and microwave spectrum has been reported previously. [1][2][3] The dipole moment of cyclohexanone was measured to be 2.87 (4) Debye from the Stark displacements of a few microwave transitions.2 The geometry of cyclohexanone was further improved by least-squares analysis of both by the gas-phase electron diffraction and microwave data. 3 The heavy atom structural parameters for the chair form of its ground state are reported. 4The Microwave spectra of 4-thiacyclochexanone in the ground state and eight vibrationally excited states have also been studied and the data are consistent with a chair conformation for the ring. 5The microwave spectrum of 3-methylcyclopentanone has been studied and the dipole components μa = 2.97(2), μb = 1.00(3), μ c = 0.18(5), and μ tot = 3.14(3) D were reported. 6These were consistent with a twisted-ring conformation with a methyl group in the equatorial position. The conformation of 3-, 4-methyl cyclohexanone in its ground state has been reported to be a chair form with the methyl group in the equatorial position. 7,8 The resonance enhanced multiphoton ionization (REMPI) method has been applied to methyl-and ethyl-derivatives of cyclohexanone to investigate the various conformers as well as cyclic ketone and cyclic ether including oxygen.9-11 The structural information was compared with ab initio density functional theory to calculate not only the structure of cyclohexanone, but the vibrational spectra of isotopomers of cyclohexanone as well. The information was compared with electron diffraction structure and liquid-phase IR spectra. 12The dominant conformations of methyl cyclohexanone and their interconversion rate at room temperature in which the methyl group is either axial or equatorial to the six membered rings have been also reported as well as the interconversion rate of ethyl rotor of ethylcyclohexanone. 13While the dipole moments of 3-and 4-methylcyclohexanones are reported previously, the dipole moment of 2-methylcyclohexanone has not been reported. [14][15][16] In this paper, the dipole moment of 2-methylcyclohexanone has been measured using the second-order Stark effects in the microwave region.Since all the experimental dipole moments for the methylsubstituted cyclohexanones are reported, these are compared with those calculated using Gaussian03. 17 The geometric parameters of each molecule were calculated by applying the Møl-ler-Plesset (MP2) perturbation theory, 6-311++G(2d,2p) basis set.The induced dipole moments of the methyl, ethyl cyclohexanone are calculated on the assumption that the dipole moment is located mostly at the C=O bond and the values of induced dipole moments are relatively in good agreement with the ab initio results. ExperimentalThe rotational spectrum of 2-methylcyclohexanone was measured by using Fourier Transform Microwave Spectrometer (FTMS) with a pulsed gas nozzle described previously. 18-20The sample was purchased from Aldrich Chemical Company. About 1 -2 atm of Ar gas was bubbled ...

show abstract

“…[1][2][3] The microwave spectra of 4-, 3-and 2-methylcyclohexanone for the ground state and a few excited states have been observed and analyzed in the frequency region of 18.0 GHz to 26.5 GHz. 1,[3][4][5] The methyl group internal rotation has not been seen in either molecule, and a minimum of 2.5 kcal/mol for the rotational barrier height was assumed for 4-methylcyclohexanone.…”

mentioning

confidence: 99%

Dipole Moment of 3-Methylcyclohexanone

Ka¹,

2010

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

Microwave Spectrum of Cyclohexanone

Cited by 53 publications

References 5 publications

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O

Dipole Moments of Methyl - Substituted Cyclohexanone

Dipole Moment of 3-Methylcyclohexanone

Contact Info

Product

Resources

About

Microwave Spectrum of Cyclohexanone

Cited by 53 publications

References 5 publications

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C30H50O

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C30H50O

Dipole Moments of Methyl - Substituted Cyclohexanone

Dipole Moment of 3-Methylcyclohexanone

Contact Info

Product

Resources

About

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O

What is the favoured conformation of the friedelane skeleton? A combined X-ray and molecular force-field study of friedelin, C₃₀H₅₀O