Artículos de revistas
On Heteroaromaticity Of Nucleobases. Bond Lengths As Multidimensional Phenomena
Registro en:
Journal Of Chemical Information And Computer Sciences. , v. 43, n. 3, p. 787 - 809, 2003.
952338
10.1021/ci0200523
2-s2.0-0037708619
Autor
Kiralj R.
Ferreira M.M.C.
Institución
Resumen
Three hundred and nine carbon-carbon, carbon-nitrogen, and carbon-oxygen w-bond lengths in high precision crystal structures of 31 purine and pyrimidine nucleobases were related to the Pauling w-bond order, its analogues corrected to crystal packing effects, the numbers of non-hydrogen atoms around the bond, and the sum of atomic numbers of the bond atoms. Principal Component Analysis (PCA) and Hierachical Cluster Analysis (HCA) demonstrated that the bond lengths in the nucleobases are three-dimensional phenomenon, characterized by nine distinct classes of bonds. Bond lengths predicted by Linear Regression models, Pauling Harmonic Potential Curves, Multiple Linear Regression, Principal Component, and Partial Least Squares Regression were compared to those calculated by molecular mechanics, semiempirical, and ab initio methods using PCA-HCA procedure on the calculated bond lengths, statistical parameters, and structural aromaticity indices. 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