X-ray diffraction study of liquid neopentane and tertiary butyl alcohol

Conference · Sun Jan 01 04:00:00 EST 1978

OSTI ID:6896573

Narten, A H; Sandler, S I; Rensi, T

The x-ray scattering functions for neopentane (CMe/sub 4/) at -17, 25, and 150/sup 0/C, and tertiary butyl alcohol (CMe/sub 3/OH) at 26/sup 0/C have been measured. These data have been analyzed to obtain intramolecular structures, and by Fourier inversion to obtain an average nearest neighbor hydrogen-bonded oxygen-oxygen separation distance of 2.75A in CMe/sub 3/OH and methyl-methyl separation distances of 4.0 A and 3.73 A in CMe/sub 4/ and CMe/sub 3/OH, respectively. The data are also studied using the reference interaction site model (RISM). By fitting a five-center fused hard-sphere model to the neopentane data, estimates were obtained for the Me--Me, Me--C and C--C correlation functions and the molecular coordination number. Also, by comparing RISM predictions with the results of a Monte Carlo study, some insight was obtained into the accuracy of RISM theory for fused sphere molecules. Finally, it was found that it is not possible to fit the tertiary butyl alcohol data with a five-center reference interaction site model. 7 figures.

• Research Organization: Oak Ridge National Lab., TN (USA); Delaware Univ., Newark (USA). Dept. of Chemical Engineering
• DOE Contract Number: W-7405-ENG-26
• OSTI ID: 6896573
• Report Number(s): CONF-780942-2
• Country of Publication: United States
• Language: English

Related Subjects

2-2-DIMETHYLPROPANE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALCOHOLS
ALKANES
BOND LENGTHS
BUTANOLS
COHERENT SCATTERING
DIFFRACTION
DISTANCE
HYDROCARBONS
HYDROXY COMPOUNDS
INTERATOMIC DISTANCES
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
SCATTERING
X-RAY DIFFRACTION