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Initial Conformations of Macrocyclic Compounds with Rotational Symmetry Generated from a Molecular Fragment by Clifford E. Felder; Abraham Shanzer; Shneior Lifson is a Chemistry article available to read on EtoBox.

What is Initial Conformations of Macrocyclic Compounds with Rotational Symmetry Generated from a Molecular Fragment about?

An algorithm is described for generating atomic Cartesian coordinates of conformations of macrocyclic molecules possessing exact rotational or rotation-reflection symmetries. A fragment representing the asymmetric unit of the molecule is suitably oriented in space, and then a symmetry operator is applied to generate the initial coordinates of the molecule. An empirical force field of interatomic interactions is used to generate equilibrium conformations. Results of calculations performed on two cyclic polylactones and one crown ether using this approach are given. They reveal that symmetric conformations of these molecules are often preferred. Since the latter conformations are probably responsible for the specialized properties of these molecules, this method should facilitate doing theoretical studies on these kinds of compounds.

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Author

Clifford E. Felder; Abraham Shanzer; Shneior Lifson

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

1984

Language

EN

Field

Chemistry (Physical Sciences)