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X-ray diffraction study of the structure of 1-propanol at -25DegreesC

X-ray diffraction study of the structure of 1-propanol at -25DegreesC Molybdenum K X-radiation, monochromated by an NaCl single crystal, was scattered in 1-propanol at -25DegreesC. The angular distribution of the scattered X-ray intensity was determined and used for the calculation of the experimental pair function. On the basis of some models of the structure of liquid 1-propanol, the theoretical curves of pair functions were calculated and then compared to the experimental curve. The most probable model of the liquid is that of statistically distributed chains of 1-propanol molecules. Such chains are created by intermolecular bonds of the O-H. . .O type, the length of which is 2.65 A. The angles between the O. . .O bonds have a value between 100 and 110Degrees. In this model the oxygen and equivalent carbon atoms all lie in the same plane, and the carbon atoms of the individual molecules are in parallel planes, inclined at an angle of 80Degrees to the oxygen-containing plane. The inhibited rotation of the (CH2)2CH3 group around the O-C(1) bond and the free rotation of the CH3 group around the C(2)-C(3) bond are possible. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

X-ray diffraction study of the structure of 1-propanol at -25DegreesC

X-ray diffraction study of the structure of 1-propanol at -25DegreesC


Abstract

Molybdenum K X-radiation, monochromated by an NaCl single crystal, was scattered in 1-propanol at -25DegreesC. The angular distribution of the scattered X-ray intensity was determined and used for the calculation of the experimental pair function. On the basis of some models of the structure of liquid 1-propanol, the theoretical curves of pair functions were calculated and then compared to the experimental curve. The most probable model of the liquid is that of statistically distributed chains of 1-propanol molecules. Such chains are created by intermolecular bonds of the O-H. . .O type, the length of which is 2.65 A. The angles between the O. . .O bonds have a value between 100 and 110Degrees. In this model the oxygen and equivalent carbon atoms all lie in the same plane, and the carbon atoms of the individual molecules are in parallel planes, inclined at an angle of 80Degrees to the oxygen-containing plane. The inhibited rotation of the (CH2)2CH3 group around the O-C(1) bond and the free rotation of the CH3 group around the C(2)-C(3) bond are possible.

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Publisher
International Union of Crystallography
Copyright
Copyright (c) 1977 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739477001132
Publisher site
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Abstract

Molybdenum K X-radiation, monochromated by an NaCl single crystal, was scattered in 1-propanol at -25DegreesC. The angular distribution of the scattered X-ray intensity was determined and used for the calculation of the experimental pair function. On the basis of some models of the structure of liquid 1-propanol, the theoretical curves of pair functions were calculated and then compared to the experimental curve. The most probable model of the liquid is that of statistically distributed chains of 1-propanol molecules. Such chains are created by intermolecular bonds of the O-H. . .O type, the length of which is 2.65 A. The angles between the O. . .O bonds have a value between 100 and 110Degrees. In this model the oxygen and equivalent carbon atoms all lie in the same plane, and the carbon atoms of the individual molecules are in parallel planes, inclined at an angle of 80Degrees to the oxygen-containing plane. The inhibited rotation of the (CH2)2CH3 group around the O-C(1) bond and the free rotation of the CH3 group around the C(2)-C(3) bond are possible.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General CrystallographyInternational Union of Crystallography

Published: May 1, 1977

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