Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions

Authors
Bultinck, P Van Alsenoy, C Goeminne, A
Citation
P. Bultinck et al., Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions, J PHYS CH A, 105(40), 2001, pp. 9203-9210
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
40
Year of publication
2001
Pages
9203 - 9210
Database
ISI
SICI code
1089-5639(20011011)105:40<9203:TCAO1A>2.0.ZU;2-1
Abstract
Results of the theoretical conformational analysis of 14-crown-4 are presen ted. Conformational analysis was performed using molecular mechanics (MM3) and using two conformational search techniques. The lowest energy minima ob tained are submitted to HF/6-31G** calculations, and further optimized. Res ults are discussed with emphasis on the importance of intramolecular intera ctions, and the energetic order of conformations is explained on the basis of findings for 1,2-dimethoxyethane and 1,3-dimethoxypropane.