dc.contributor.author | Petrou, Panayiotis S. | en |
dc.contributor.author | Nicolaides, Athanassios V. | en |
dc.creator | Petrou, Panayiotis S. | en |
dc.creator | Nicolaides, Athanassios V. | en |
dc.date.accessioned | 2019-11-21T06:22:15Z | |
dc.date.available | 2019-11-21T06:22:15Z | |
dc.date.issued | 2009 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/56013 | |
dc.description.abstract | Heats of formation have been derived from G3(MP2)//B3LYP and G3MP2B3(+) atomization energies for tert-butyl radical (6R), cubyl radical, bicyclooctyl radical (1R), and tricyclo[3.3.n.03,7]alk-3(7)-yl (n=0-3, 2R-5R) radicals, and their respective anions (1A-6A) and hydrocarbons (1H-6H). The electron affinity (EA) of 6R is estimated at 1.5±2 kcal/mol and tert-butyl anion (6A) is likely to be bound. In the homologous series 2R-5R the EAs range from 3.4±2 to 13.5±2 kcal/mol. The computed enthalpies of the acidities of the tricyclic hydrocarbons 1H-5H are in the range 407-411 kcal/mol. Their C-H bond dissociation energies (BDEs) are in the range 97-110 kcal/mol. The increase of the BDEs in the homologous series 2H-5H and the increase of EAs of 2A-5A is attributed to the enhanced pyramidalization induced in radicals 2R-5R by the shortening of the methylene chain connecting carbons C3 and C7. © 2009 Elsevier Ltd. All rights reserved. | en |
dc.source | Tetrahedron | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-58249121977&doi=10.1016%2fj.tet.2008.12.043&partnerID=40&md5=c42c084411064b85abd76e231b1be37b | |
dc.subject | article | en |
dc.subject | priority journal | en |
dc.subject | unclassified drug | en |
dc.subject | energy | en |
dc.subject | calculation | en |
dc.subject | hydrogen bond | en |
dc.subject | radical | en |
dc.subject | dissociation | en |
dc.subject | carbene | en |
dc.subject | acidity | en |
dc.subject | enthalpy | en |
dc.subject | hydrocarbon | en |
dc.subject | bicyclooctyl radical | en |
dc.subject | cubyl radical | en |
dc.subject | tert butyl radical | en |
dc.subject | tricyclo[3.3.n.0 3,7]alk 3(7) yl radical | en |
dc.title | Electron affinities of a homologous series of tertiary alkyl radicals and their C-H bond dissociation energies (BDEs) | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1016/j.tet.2008.12.043 | |
dc.description.volume | 65 | |
dc.description.issue | 8 | |
dc.description.startingpage | 1655 | |
dc.description.endingpage | 1659 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.source.abbreviation | Tetrahedron | en |
dc.contributor.orcid | Nicolaides, Athanassios V. [0000-0003-0841-565X] | |
dc.gnosis.orcid | 0000-0003-0841-565X | |