| dc.creator | Takahata Y. | |
| dc.date | 2011 | |
| dc.date | 2015-06-30T20:27:47Z | |
| dc.date | 2015-11-26T14:49:59Z | |
| dc.date | 2015-06-30T20:27:47Z | |
| dc.date | 2015-11-26T14:49:59Z | |
| dc.date.accessioned | 2018-03-28T22:01:06Z | |
| dc.date.available | 2018-03-28T22:01:06Z | |
| dc.identifier | | |
| dc.identifier | Computational And Theoretical Chemistry. , v. 978, n. 01/03/15, p. 77 - 83, 2011. | |
| dc.identifier | 2210271X | |
| dc.identifier | 10.1016/j.comptc.2011.09.037 | |
| dc.identifier | http://www.scopus.com/inward/record.url?eid=2-s2.0-84555169054&partnerID=40&md5=7cbb1e83d446d2a1baef2fada14ad7f8 | |
| dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/108030 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/108030 | |
| dc.identifier | 2-s2.0-84555169054 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1254045 | |
| dc.description | The substituent effects of X- in 1-X-hexatrienes, which are chain π-systems with conjugated double bonds, was compared with those in PhX, which are ring π-systems, using core electron binding energy shifts (ΔCEBE) of the carbon atoms in the molecules. The ΔCEBE of C 1C 4 in 1-X-hexatrienes are generally close to ΔCEBE of C 1C 4 in PhX. The ΔCEBE of carbon atoms in the 1-X-hexatrienes are not only highly correlated to the Hammett σ substituent constants, but their numerical values are also close to each other. The core electron binding energies (CEBE) of the six carbons in 1-X-hexatriynes, which are the chain π-systems with conjugated triple bonds, were calculated by density functional theory (DFT) and the substituent effect was investigated. Average ΔCEBE of the five carbon atoms between C 2 and C 6 in 1-X-hexatriyne were calculated. The magnitude and sign of the average ΔCEBE provides quantitative strength and direction, electron withdrawing or donating, of a substituent X. © 2011. | |
| dc.description | 978 | |
| dc.description | 01/03/15 | |
| dc.description | 77 | |
| dc.description | 83 | |
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| dc.language | en | |
| dc.publisher | | |
| dc.relation | Computational and Theoretical Chemistry | |
| dc.rights | fechado | |
| dc.source | Scopus | |
| dc.title | Substituent Effects In Chain And Ring π-systems Studied By Core-electron Binding Energies Calculated By Density Functional Theory | |
| dc.type | Artículos de revistas | |
