Factors governing the three-dimensional hydrogen bond network structure of poly (m-phenylene isopthalamide) and a series of its model compounds. 3. Energy terms indispensable to the crystal structure prediction.
Article Abstract:
The packing energy calculations were performed with computer simulation software (polymorph predictor) and the important energy terms were extracted successfully to clarify the factors govern the complicated three-dimensional hydrogen-bond network structure of poly (m-phenylene isopthalamide) and the model compounds were studied. The crystal structures were predicted with and without the various types of interaction terms being taken into consideration and were compared with the X-ray-analyzed structures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Structural and chemical analysis of well-crystallized hydroxyfluorapatites
Article Abstract:
The consequences of the partial substitution of OH(sub -) ions by F(super -) ions on the X-ray patterns and on the apatite structure are discussed. The introduction of fluoride produces a decrease in the cell parameter a of the apatite structure and promotes hydrogen bonding between the hydroxide and fluoride within the 6(sub 3) channel.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
Structural and chemical analysis of well-crystallized hydroxyfluorapatites
Article Abstract:
The consequences of the partial substitution of OH(sub -) ions by F(super -) ions on the X-ray patterns and on the apatite structure are discussed. The introduction of fluoride produces a decrease in the cell parameter a of the apatite structure and promotes hydrogen bonding between the hydroxide and fluoride within the 6(sub 3) channel.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
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