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The seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution
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dc.contributor.author | Cormanich, R. A. | |
dc.contributor.author | Rittner, R. | |
dc.contributor.author | Freitas, M. P. | |
dc.contributor.author | Buehl, M. | |
dc.date.accessioned | 2015-07-22T23:11:01Z | |
dc.date.available | 2015-07-22T23:11:01Z | |
dc.date.issued | 2014-09-28 | |
dc.identifier | 151373334 | |
dc.identifier | 2b7d1f8b-3e06-4dca-8a1c-07b8485f4658 | |
dc.identifier | 000341299500017 | |
dc.identifier | 84906544686 | |
dc.identifier | 000341299500017 | |
dc.identifier.citation | Cormanich , R A , Rittner , R , Freitas , M P & Buehl , M 2014 , ' The seeming lack of CF … HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution ' , Physical Chemistry Chemical Physics , vol. 16 , no. 36 , pp. 19212-19217 . https://doi.org/10.1039/c4cp02463j | en |
dc.identifier.issn | 1463-9076 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131804 | |
dc.identifier.uri | https://hdl.handle.net/10023/7013 | |
dc.description | The authors acknowledge a Grant #2012/03933-5, São Paulo Research Foundation (FAPESP) for providing financial support for this research (scholarship to RAC #2011/01170-1, FAPESP). FAPEMIG (Minas Gerais Research Foundation) is also acknowledged, such as CNPq for fellowships (to RR and MPF) and a studentship (to RAC). | en |
dc.description.abstract | No CF…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…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 solvation 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. | |
dc.format.extent | 6 | |
dc.format.extent | 1084295 | |
dc.language.iso | eng | |
dc.relation.ispartof | Physical Chemistry Chemical Physics | en |
dc.subject | Phase electron-diffraction | en |
dc.subject | Spin coupling-constants | en |
dc.subject | Conformational-analysis | en |
dc.subject | AB-initio | en |
dc.subject | Fluorine | en |
dc.subject | Acceptor | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | The seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1039/c4cp02463j | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2015-07-23 | |
dc.identifier.url | http://www.rsc.org/suppdata/cp/c4/c4cp02463j/c4cp02463j1.pdf | en |
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