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., ...Daha Fazla

CHEMICAL PHYSICS LETTERS, cilt.599, ss.169-174, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 599
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.cplett.2014.03.029
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.169-174
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

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.