NDLI: Precursor effects of the orthorhombic to monoclinic phase transition in benzocaine form (II) revealed by X-ray diffuse scattering.

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Precursor effects of the orthorhombic to monoclinic phase transition in benzocaine form (II) revealed by X-ray diffuse scattering.

Year: 2010 Volume: 66 Issue: Part 1

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Precursor effects of the orthorhombic to monoclinic phase transition in benzocaine form (II) revealed by X-ray diffuse scattering.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Chan, E. J. Welberry, T. R.
Description	Country affiliation: Australia Author Affiliation: Chan EJ ( Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.)
Abstract	We described the development of a Monte Carlo computer model for the room-temperature form (II) polymorph of benzocaine that incorporates, on a local scale, structural features derived from the low-temperature form (III) polymorph. The introduction of this extra information convincingly reproduces those observed diffraction features that an earlier harmonic model was unable to achieve. In both form (I) and form (II) the hydrogen-bonded chains of molecules that extend along the respective a axes tend to slide backward and forward along their lengths. While in form (I) the motion is well modelled by a harmonic potential in form (II) there is a degree of anharmonicity that means that some intermolecular contact vectors, which are identical in the average structure, are distributed bimodally with either longer or shorter vectors being preferred to the average. Moreover there is a tendency for these deviations from average to be correlated to give short-range ordered domains that are the precursors of the two twinned variants of the long-range ordered low-temperature form (III) structure.
File Format	HTM / HTML
ISSN	01087681
e-ISSN	16005740
Journal	Acta Crystallographica Section B Structural Science
Issue Number	Pt 2
Volume Number	66
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2010-04-01
Publisher Place	United States
Access Restriction	Subscribed
Subject Keyword	Discipline Analytical Discipline Chemistry Techniques
Content Type	Text
Resource Type	Article
Subject	Biochemistry, Genetics and Molecular Biology

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