The influence of symmetry on the conformational dependences of various molecular parameters
- 15 November 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (10) , 4515-4518
- https://doi.org/10.1063/1.431131
Abstract
It is shown how the symmetry properties of the linked groups in a molecule help to reduce the number of harmonics in the Fourier series expansions of aggregate, mononuclear, and binuclear parameters as a function of the dihedral angles. This provides a rationalization for some well‐known conformational dependences of the torsional potentials, hyperfine couplings, and internuclear interactions and helps to predict how these simple formulas break down when the conformations become more complex.Keywords
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