The microwave spectrum of n-propanol. The gauche-gauche conformer

Abdurakhmanov, A. A.; Veliyulin, Emil; Ragimova, R. A.; Imanov, L. M.

doi:10.1007/bf00745975

Cited by 17 publications

(34 citation statements)

References 4 publications

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“…The assignment of over 2800 lines to more than 4300 transitions of the Gt conformer of n-propanol is based ultimately on the pioneering microwave studies by Imanov et al (1967), Abdurakhmanov et al (1981), and Abdurakhmanov & Ismailzade (1984). Although the early microwave data show systematic deviations from calculated frequencies as large as 2.5 MHz when included in our fitting procedure, the rotational constants A, B, and C determined earlier agree reasonably with those in this study (see Table 2).…”

Section: Discussionsupporting

confidence: 84%

“…They also derived the B and C rotational constants for both the symmetric and antisymmetric substates. Spectral lines due to a Gauche conformer different from that seen in preceding work was also investigated and the conformer was assigned the Gg designation from the molecular structure obtained from the rotational constants (Abdurakhmanov et al 1981). In that paper, the authors also specified that the ''Gauche'' and ''Trans'' conformers in the earlier work could be assigned to the Gt and Tt conformers, respectively.…”

mentioning

confidence: 99%

“…In a series of pioneering spectral studies on n-propanol by Imanov et al (1967Imanov et al ( , 1968, Abdurakhmanov et al (1969Abdurakhmanov et al ( , 1970Abdurakhmanov et al ( , 1976Abdurakhmanov et al ( , 1981, and Abdurakhmanov & Ismailzade (1984, the microwave rotational spectrum was investigated in the 9-30 GHz region and eventually assigned to the Tt, Tg, Gt, and Gg conformers. Imanov et al (1967) first observed series of lines in two b-type Q branches and one c-type Q branch, where the word ''branch'' refers to a group of transitions in which one of the pseudoquantum numbers has fixed values for a series of transitions with differing values of J.…”

mentioning

confidence: 99%

“…At that stage, the ''Gauche'' and ''Trans'' conformers assigned could be, in modern parlance, Gt or Gg and Tt or Tg, respectively, since only the first designation was deduced. Afterward, Abdurakhmanov et al (1976) investigated a series of doublet transitions, which were assigned to another Trans conformer, now known as Tg, since the tunneling effect of the OH torsion (internal rotation) indicated a splitting of states in the g configuration into symmetric and antisymmetric substates. They also derived the B and C rotational constants for both the symmetric and antisymmetric substates.…”

mentioning

confidence: 99%

“…In particular, Abdurakhmanov et al (1981) used relative intensities of microwave spectral lines to estimate that the Gg conformer is the lowest in energy and that E(Gt) ¼ 30 K, E(T g) ¼ 38 K, and E(Tt) ¼ 176 K with an estimated uncertainty of 75 K. Because the microwave spectra used for the comparison are separated by rather large frequencies, relative intensity data are not reliable, however, especially when the estimated energy differences are so small.…”

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confidence: 99%

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The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)

Maeda

Lucia

Herbst

et al. 2006

ASTROPHYS J SUPPL S

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As part of our continuing spectroscopic program of measuring the rotational spectra of large gas-phase molecules that may exist in observable quantities in the interstellar medium, we have studied the millimeter-and submillimeterwave spectrum of the alcohol n-propanol (n-CH 3 CH 2 CH 2 OH ), a straight-chain molecule with one more carbon atom than ethanol, which has already been detected in hot molecular cores. Although the molecule is thought to exist in five different conformers, we have only studied what is most likely to be the Gauche-trans (Gt) conformer, and analyzed over 2800 lines through 375 GHz in frequency. These lines have been added to both previously and newly measured rotational lines at lower frequencies. The global data set has been fitted to experimental accuracy, allowing us to determine accurate spectral parameters so as to predict useful frequencies for many more transitions of the conformer.

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Section: Discussionsupporting

confidence: 84%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)

Maeda

Lucia

Herbst

et al. 2006

ASTROPHYS J SUPPL S

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Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions

Seifert

Oswald

et al. 2022

ChemPhysChem

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The 2,2,3,3,3-pentafluoropropanol (PFP) monomer can exist in five conformations defined by the CCCO and CCOH dihedral angles: four mirror-imaged pairs (G + g + /G-g-, G + g-/G-g + , G + t/G-t, Tg + /Tg-) and an achiral Tt form. We examined the conformational landscape of the PFP•••water complex using chirped pulsed Fourier transform microwave spectroscopy and theoretical calculations. Rotational spectra of two PFPand seven deuterated isotopologues of each, were assigned. Tunneling splittings were observed for both conformers and are attributed to the exchange of the bonded and non-bonded hydrogen atoms of water. On the other hand, the tunneling splitting associated with the OH flipping motion in PFPTg + /Tg-appears to be quenched upon hydrogen bonding with water. The large amplitude motions associated with the water subunits were examined in detail to explain the very different magnitudes of the experimental and theoretical permanent electric dipole moment components. The study highlights the challenge in correctly identifying the conformers observed when large amplitude motions are involved. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses, as well as electrostatic potential (ESP) calculations were carried out to explore the nature of the non-covalent interactions and to appreciate the effects of fluorination.

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Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets

Kahn

2007

J Comput Chem

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It has been suggested that the computational cost of correlated ab initio calculations could be reduced efficiently by using truncated basis sets on hydrogen atoms (Mintz et al., J Chem Phys 2004, 121, 5629). We now explore this proposal in the context of conformational analysis of small molecules, such as hydrogen peroxide, dimethyl ether, ethyl methyl ether, formic acid, methyl formate, and several small alcohols. It is found that truncated correlation consistent basis sets that lack certain higher angular momentum functions on hydrogen atoms offer accuracy similar to traditional Dunning's basis sets for conformational analysis. Combination of such basis sets with the basis set extrapolation technique to estimate Hartree-Fock and Møller-Plesset second order energies provides composite extrapolation model chemistries that are significantly more accurate and faster than analogous single point calculations with traditional correlation consistent basis sets. Root mean square errors of best composite extrapolation model chemistries on the used set of molecules are within 0.03 kcal/mol of traditional focal point conformational energies. The applicability of composite extrapolation methods is illustrated by performing conformational analysis of tert-butanol and cyclohexanol. For comparison, conformational energies calculated with popular molecular mechanics force fields are also given.

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The microwave spectrum of n-propanol. The gauche-gauche conformer

Cited by 17 publications

References 4 publications

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)

Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions

Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets

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The microwave spectrum of n-propanol. The gauche-gauche conformer

Cited by 17 publications

References 4 publications

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH 3 CH 2 CH 2 OH)

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH 3 CH 2 CH 2 OH)

Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions

Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets

Contact Info

Product

Resources

About

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)

The Millimeter‐ and Submillimeter‐Wave Spectrum of the G t Conformer of n ‐Propanol ( n ‐CH ₃ CH ₂ CH ₂ OH)