58.
Kiralj R., Ferreira M. M. C., “On heteroaromaticity of nucleobases. Bond lengths as multidimensional phenomena”. J. Chem. Inf. Comput. Sci., 43(3), 787 - 809 (May 2003).
[Article in section: Chemical Computation.]
 

This article is cited in the WebCite (former DBUse) database at the Cambridge Crystallographic Data Centre (CCDC)  in category C (Numerical/statistical methods). WebCite  is a database of published research applications of the Cambridge Structural Database
(CSD) and other CCDC products.
 

Search the database at:
http://www.ccdc.cam.ac.uk/free_services/webcite/

The reference as cited in the DBUse at: http://www.ccdc.cam.ac.uk/cgi-bin/dbdisplay.cgi?num=1047&file=test.dba&template=template.htm

 
 

WebCite - Details 

Title:
On Heteroaromaticity of Nucleobases. Bond Lengths as Multidimensional Phenomena 
 
Author: R. Kiralj, M. M. C. Ferreira 
 
Journal: Journal of Chemical Information and Computer Sciences , 43 , 787-809 , 2003 
 
Category: C 
 
Synopsis: High precision purine and pyrimidine nucleobase structures have been retrieved from CSD and C-C, C-N and C-O pi-bond lengths analysed. Principal Component and Hierarchical Cluster analysis techniques have shown the bond lengths to be 3D phenomena, to depend on pi-bond orders and electrotopological indices and to fall into 9 distinct classes. Bond lengths calculated using molecular mechanics, semiempirical and ab initio methods have been compared to those predicted using Linear Regression models. Bond length prediction is shown to be improved by incorporating crystal packing effects into bond orders and by use of multivariate techniques and to compete well with semi-empirical results. Based only on bond lengths, there is clear distinction between purines and pyrimidines and between 5 classes of nucleobases (C, T, U, A and G). 
 
Url: URL