Fourier type potential energy function for conformational change of selected organic functional groups

Anita Rágyanszki, Attila Surányi, Imre G. Csizmadia, András Kelemen, Svend J. Knak Jensen, Selma Yarligan Uysal, Béla Viskolcz

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 languageEnglish
Pages (from-to)169-174
Number of pages6
JournalChemical Physics Letters
Volume599
DOIs
Publication statusPublished - Apr 18 2014

ASJC Scopus subject areas

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

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