### Abstract

The energy changes associated with internal rotation of a functional group in a molecule depend on the topology of the chemical environment. Energies obtained from electron structure and force-field calculations have been analyzed by Fourier expansions. The findings show that rotation around bonds connecting atoms without lone pairs can be described with a one term Fourier-series. In contrast, two or three terms are needed if the connected atoms have lone pairs. The analysis inspires adoption of a simplified Fourier expansion that reproduces the data well, suggesting that Fourier-type-series with few terms are useful in describing any internal rotation analytically.

Original language | English |
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Pages (from-to) | 169-174 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 599 |

DOIs | |

Publication status | Published - ápr. 18 2014 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

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## Cite this

*Chemical Physics Letters*,

*599*, 169-174. https://doi.org/10.1016/j.cplett.2014.03.029