Microwave spectrum of normal propyl alcohol

Abdurahmanov, A.A.; Rahimova, R.A.; Imanov, L. M.

doi:10.1016/0375-9601(70)90124-6

Cited by 42 publications

(22 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Temperature dependence studies on the relative intensities of the trans and gauche (with respect to the heavy atoms) spectral lines in microwave experiments show that the gauche form is lower in enthalpy (Δ H ) than the trans by 0.29 ± 0.15 kcal/mol. 50 A similar result is found by B calculation (0.23 kcal/mol for Δ E ), in contrast to MM3, which calculates the trans to be lower in energy (Δ E ) than the gauche , by 0.36 kcal/mol. Although dipole moments and moments of inertia were available from the microwave study, there were no corresponding geometry data, so the ab initio geometry was used in the parameter development in the present work (see later).…”

Section: Results and Discussion4bsupporting

confidence: 78%

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

et al. 2003

View full text Add to dashboard Cite

Simple alcohols and ethers have been studied with the MM4 force field. The structures of 13 molecules have been well fit using the MM4 force field. Moments of inertia have been fit with rms percentage errors as indicated: 18 moments for ethers, 0.28%; 21 moments for alcohols, 0.22%. Rotational barriers and conformational equilibria have also been examined, and the experimental and ab initio results are reproduced substantially better with MM4 than they were with MM3. Much of the improvement comes from the use of additional interaction terms in the force constant matrix, of which the torsion-bend and torsion-torsion are particularly important. Induced dipoles are included in the calculation, and dipole moments are reasonably well fit. It has been possible for the first time to fit conformational energetic data for both open chain and cyclic alcohols (e.g., propanol and cyclohexanol) with the same parameter set. For vibrational spectra, over a total of 82 frequencies, the rms error is 27 cm(-1), as opposed to 38 cm(-1) with MM3. Both the alpha and beta bond shortening resulting from the presence of the electronegative oxygen atom in the molecule are well reproduced. The electronegativity of the oxygen is sufficient that one must also include not only the alpha and beta electronegativity effects on bond lengths, but also on angle distortions, if structures are to be well reproduced. The heats of formation of 32 alcohols and ethers were fit overall to within experimental error (weighted standard deviation error 0.26 kcal/mol).

show abstract

Section: Results and Discussion4bsupporting

confidence: 78%

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

et al. 2003

View full text Add to dashboard Cite

show abstract

“…The moments of inertia of the two conformers were based on the spectroscopic observations of Abdurakhmanov et al 479. The values for the trans-isomer are consistent with those of Abdurahmanov et al 95 determined hymicrowave spectroscopy. The reduced moments for internal rotation and the correspohding rotational constants for the three internal rotors were calculated from structural parameters obtained by Aziz and Rogowski 94 by electron diffraction.…”

Section: 1c 1•propanolsupporting

confidence: 66%

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 2. Ideal Gas Properties

Chao

Hall

Marsh

et al. 1986

Journal of Physical and Chemical Reference Data

124

View full text Add to dashboard Cite

The ideal gas thermodynamic properties of forty-four key organic oxygen compounds in the carbon range C 1 to C 4 have been calculated by a statistical mechanical technique. The properties determined are the heat capacity (C;), entropy {S' (T)-S' (O)}, enthalpy {Jr (T)-Jr (O)}, and Gibbs energy function {Go (T)-Jr (O)} IT. The calculations have been performed, in most cases, over the temperature range 0 to 1500 K and at 1 bar. The contributions to the thermodynamic properties of compounds having internal-or pseudo-rotations have been computed by employing a partition function formed by the summation of the internal rotational or pseudorotational energy level for each rotor in the given molecule. These energy levels have been calculated by solving the wave equation using appropriate barrier heights, rotational constants, and potential functions for the given rotations. The thermodynamic properties have been calculated using a rigid-rotor. and harmonic-oscillator molecular model for each species. The sources of molecular data and the selection of the values used in the calculation are described. The calculated C; and {S' (T)-SO (O)} values are compared with experimental results where appropriate.

show abstract

“…The average percent error is also provided as a summary statistic. b All coupled cluster calculations were performed with full electron correlations, whose values were obtained from ref . These calculations represent the most rigorous theory that rotational constants were determined in the literature. c References and . d References and . e References − . f References and . …”

Section: Resultsmentioning

confidence: 99%

“…The experimental information regarding the relative stability of propanol's minima is unclear because of vague identifications and contradictions within the literature. 13,14,46,47 However, focal point calculations clearly predicted the rPE ordering of the minima, with the G+t and G−t enantiomeric pair being the global minima. 27,28 According to the focal point and CCSD(T) calculations, the remaining minima (i.e., G+g+, G−g−, G+g−, G−g+, Tg+, Tg−, and Tt) are within a small energetic range of 0.11−0.13 kcal•mol −1 of the global minima (Table 6).…”

Section: Footnote G)mentioning

confidence: 97%

Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

Heiden

Reith

2018

ACS Omega

View full text Add to dashboard Cite

The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.

show abstract

Microwave spectrum of normal propyl alcohol

Cited by 42 publications

References 0 publications

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 2. Ideal Gas Properties

Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

Contact Info

Product

Resources

About