New Developments

 

作者: Giuseppe Filippini,   Angelo Gavezzotti,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  (Taylor Available online 1992)
卷期: Volume 219, issue 1  

页码: 37-41

 

ISSN:1058-725X

 

年代: 1992

 

DOI:10.1080/10587259208032115

 

出版商: Taylor & Francis Group

 

关键词: Structure Statistics;Structure Prediction

 

数据来源: Taylor

 

摘要:

In earlier work (1–3) we tried to establish correlations between molecular size or shape and crystal structure descriptors for organic crystals containing C,H,N and O atoms, without fully developed hydrogen bonds. Samples of 391 hydrocarbon, 590 oxohydrocarbon, and 458 azahydrocarbon crystal structures, retrieved from the Cambridge Structural Database (4), were used. Of course size and shape alone are important for crystals which are built under the action of purely isotropic, or at least scarcely directional, intermolecular forces; ideally, for non polar substances like hydrocarbons. In fact, in crystals containing O or N atoms, a rather large number of C-H… X (X=O or N) attractive interactions were detected through a search of the spurious repulsions that result from their treatment as pure van der Waals contacts. These interactions are now recognized as weak hydrogen bonds, and also display some angular selectivity: Figure 1 shows that C=O… H angles for carbonyl compounds cluster in the 110–140° range for R(O… H) < 3Å.

 

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