Cyclohexanethiol and 2,4-dimethyl-3-thiapentane: molecular vibrations, conformational analyses, and chemical thermodynamic properties

Journal Article · Tue Jan 31 23:00:00 EST 1967 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.1840768· OSTI ID:7305436

Scott, D W ^[1]; Crowder, G A

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1. Bureau of Mines, Bartlesville, OK

Statistical thermodynamic treatments were made of the conformational energetics of the cyclohexanethiol and 2,4-dimethyl-3-thiapentane molecules. For cyclohexanethiol, there are 24 conformations that arise from the chair-skew-boat and equatorial-axial equilibria of the frame and different orientations of the thiol group. The equatorial-chair conformation is the most stable; the axial-chair conformation has about 1.1 kcal/mole greater energy. For 2,4-dimethyl-3-thiapentane, six conformations could arise from different orientations of the isopropyl groups; however, only a d-l pair that involves no methyl-methyl interaction between the isopropyl groups has appreciable stability. Vibrational assignments needed for each compound were obtained by interpreting the molecular spectra for the vapor, liquid, and crystal states with the guidance of force-constant calculations. Tables of the chemical thermodynamic properties were compiled.

• OSTI ID: 7305436
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 46:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALKANES
CYCLOALKANES
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
THIOLS
VIBRATIONAL STATES