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Cluster analysis of periodic distributions; application to conformational analysis
Author(s) -
NørskovLauritsen L.,
Bürgi H. B.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060309
Subject(s) - degrees of freedom (physics and chemistry) , cluster (spacecraft) , fragment (logic) , molecular dynamics , motion (physics) , chemistry , computational chemistry , physics , crystallography , statistical physics , classical mechanics , mathematics , thermodynamics , computer science , algorithm , programming language
A method is described to analyze observed conformations for molecular fragments with more than three torsional degrees of freedom. The method is an adaption of statistical cluster analysis to multidimensional, symmetric, periodic distributions of data points. Application to the molecular fragment M (PPh 3 ) 2 with eight torsional degrees of freedom reveals a model of conformational interconversion. The model implies gearing motion of the two PC 3 fragments alternating with stepwise inversions of the helicities of the PPh 3 ‐propellers.