Singularities in Molecular Conformation
Authors:
- Szymon Sobczak,
- Andrzej Katrusiak
Abstract
The intramolecular coupling between molecular groups leads to singularities in the molecular conformation, acting like a switch in a molecular-scale rotor. This, in turn, affects the potential-energy (Ep) barriers, acquiring a sharp shape originating from superimposed Ep functions of the molecular conformers with differently coupled methyl groups. The molecular conformation fixed at the switching position results in the disordered methyl orientations in the crystalline state. These general features have been observed for the molecule of pinacolone. The structure of the pinacolone crystals frozen at low-temperature isobaric and high-pressure isochoric conditions has been determined.
- Record ID
- UAMa0750275afe04690af2bd91fbfdcbec2
- Author
- Journal series
- Crystal Growth & Design, ISSN 1528-7483, e-ISSN 1528-7505
- Issue year
- 2015
- Vol
- 15
- No
- 11
- Pages
- 5530-5534
- ASJC Classification
- ; ;
- DOI
- DOI:10.1021/acs.cgd.5b01156 Opening in a new tab
- URL
- https://pubs.acs.org/doi/10.1021/acs.cgd.5b01156 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 40
- Score source
- journalList
- Score
- Publication indicators
- = 1; = 1; = 1; : 2015 = 1.307; : 2015 (2 years) = 4.425 - 2015 (5 years) =4.363
- Citation count
- 1
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAMa0750275afe04690af2bd91fbfdcbec2/
- URN
urn:amu-prod:UAMa0750275afe04690af2bd91fbfdcbec2
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.