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Cluster analysis of periodic distributions; application to conformational analysis (1985)

Nørskov-Lauritsen, L. ; Bürgi, H. B.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 6 (1985), S. 216-228

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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(PPh3)2 with eight torsional degrees of freedom reveals a model of conformational interconversion. The model implies gearing motion of the two PC3 fragments alternating with stepwise inversions of the helicities of the PPh3-propellers.

Additional Material: 9 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540060309

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