Fourier type potential energy function for conformational change of selected organic functional groups
CHEMICAL PHYSICS LETTERS, cilt.599, ss.169-174, 2014 (SCI-Expanded, Scopus)
- 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.