| Full text | |
| Author(s): |
Total Authors: 4
|
| Affiliation: | [1] Univ St Andrews, EastChem Sch Chem, St Andrews KY16 9ST, Fife - Scotland
[2] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP - Brazil
[3] Univ Fed Lavras, Dept Chem, BR-37200000 Lavras, MG - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 16, n. 36, p. 19212-19217, 2014. |
| Web of Science Citations: | 22 |
| Abstract | |
No CF center dot center dot center dot HO intramolecular hydrogen bonds (IHBs) in 2-fluoroethanol, 3-fluoropropanol and 4-fluorobutanol can be detected experimentally in solution by NMR and infrared spectroscopies. According to ab initio (MP2/aug-cc-pVDZ) and DFT calculations (B3LYP), a CF center dot center dot center dot HO IHB has no influence on the conformational behavior of 2-fluoroethanol, while it stabilises the global minima of 3-fluoropropanol and 4-fluorobutanol for the isolated molecules. Entropy and bulk salvation effects, even in nonpolar media, such as CCl4, cyclohexane and dichloromethane, are indicated to diminish the population of these global minima, apparently below the detection limit. (AU) | |
| FAPESP's process: | 12/03933-5 - Conformational equilibria and intramolecular interactions for a series of amino-acids: theoretical and experimental approaches |
| Grantee: | Roberto Rittner Neto |
| Support type: | Regular Research Grants |
| FAPESP's process: | 11/01170-1 - Physicochemical studies of organic compounds: long range inractions and conformational analysis of organofluorine compounds. |
| Grantee: | Rodrigo Antonio Cormanich |
| Support type: | Scholarships in Brazil - Doctorate |