Thermodynamic properties of 1-methylcyclopentanol and 1-chloro-1-methylcyclopentane in the ideal gas state

Blokhin, Andrey V.; Kabo, Gennady J.; Kozyro, A.A.; Ivashkevich, Ludmila S.; Krasulin, A.P.; Diky, Vladimir; Maksimuk, Yu. V.

doi:10.1016/s0040-6031(96)03107-3

Cited by 5 publications

(2 citation statements)

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“…The value of entropy is sensitive to the parameters of the pseudorotational model used for its calculation, and thus the experimental gas-phase entropy value could help to choose between the possible energetic parameters of pseudorotation in 2-MTHF as was shown previously for other five-membered cycles. 11,[39][40][41][42][43] Secondly, taking into account the conflicting theoretical results reported previously, 26,27 an extended quantum chemical study of pseudorotation in 2-MTHF is provided.…”

Section: Introductionmentioning

confidence: 99%

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Ilin

Таразанов

Andreychev

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Ilin

Таразанов

Andreychev

et al. 2022

Phys. Chem. Chem. Phys.

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“…The contributions of PR into thermodynamic functions are usually calculated as contributions of hindered internal rotation using a potential function and an effective moment of inertia. ,− The moment of inertia is adjusted so that the calculated entropy of the gas is put into agreement with the experimental value. There is an estimate of the value of the pseudorotational moment of inertia of cyclopentane from spectral data .…”

Section: Introductionmentioning

confidence: 99%

Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method

2001

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Pseudorotation (PR) of cyclic molecules is discussed. It is shown that PR can be considered as a special type of internal rotation with pseudorotational moment of inertia (PMI) as an important characteristic. The dependence of the PMI of a molecule upon the phase angle of PR and the nuclear trajectories is discussed. A method is proposed for the calculation of PMI from geometrical parameters of molecules. The moment of inertia of internal rotation for 1,2-dichloroethane in gauche conformation is calculated in order to test the proposed method. The obtained value is in good agreement with the values given by the Pitzer method. Pseudorotational moments of inertia of cyclopentane and its derivatives are calculated. Calculated values are compared with those adjusted to fit experimental entropy. The dependence of the PMI of cyclopentane derivatives upon their molecular mass is discussed.

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Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C₁− C₁₀

Acree

Chickos

2016

Journal of Physical and Chemical Reference Data

208

116

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Thermodynamic properties of 1-methylcyclopentanol and 1-chloro-1-methylcyclopentane in the ideal gas state

Cited by 5 publications

References 7 publications

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C₁− C₁₀

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Thermodynamic properties of 1-methylcyclopentanol and 1-chloro-1-methylcyclopentane in the ideal gas state

Cited by 5 publications

References 7 publications

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1− C10

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Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C₁− C₁₀