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


Ragyanszki A., Suranyi A., Csizmadia I. G. , Kelemen A., Jensen S. J. K. , YARLIGAN UYSAL S., ...More

CHEMICAL PHYSICS LETTERS, vol.599, pp.169-174, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 599
  • Publication Date: 2014
  • Doi Number: 10.1016/j.cplett.2014.03.029
  • Journal Name: CHEMICAL PHYSICS LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.169-174
  • Eskisehir Osmangazi University Affiliated: Yes

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. (C) 2014 Elsevier B.V. All rights reserved.