| dc.creator | Takahata Y. | |
| dc.creator | Chong D.P. | |
| dc.date | 2005 | |
| dc.date | 2015-06-26T14:09:00Z | |
| dc.date | 2015-11-26T14:08:45Z | |
| dc.date | 2015-06-26T14:09:00Z | |
| dc.date | 2015-11-26T14:08:45Z | |
| dc.date.accessioned | 2018-03-28T21:09:19Z | |
| dc.date.available | 2018-03-28T21:09:19Z | |
| dc.identifier | | |
| dc.identifier | International Journal Of Quantum Chemistry. , v. 103, n. 5, p. 509 - 515, 2005. | |
| dc.identifier | 207608 | |
| dc.identifier | 10.1002/qua.20533 | |
| dc.identifier | http://www.scopus.com/inward/record.url?eid=2-s2.0-20844460406&partnerID=40&md5=68b7c16ed51de506e529c569e5a031bf | |
| dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/93686 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/93686 | |
| dc.identifier | 2-s2.0-20844460406 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1241077 | |
| dc.description | For substituted benzenes such as (p-F-C6H4-Z), Linderberg et al. [1] demonstrated the validity of an equation similar to: ΔCEBE ≈ κσ where ΔCEBE is the difference in core-electron binding energies (CEBEs) of the fluorinated carbon in p-F-C 6H4-Z and that in FC6H5, the parameter κ is a function of the type of reaction, and σ is the Hammett substituent (σ) constant. In this work, CEBEs of ring carbon atoms for a series of para disubstituted molecules p-F-C6H4-Z were first calculated using Density Functional Theory (DFT) with the scheme ΔEκS (PW86-PW91)/TZP+Cre1//HF/6-31G*. An average absolute deviation of 0.13 eV from experiment was obtained for the CEBEs. Then we performed a linear regression analysis in the form of Y = A+B*X for a plot of Hammett σP constants against calculated shifts ΔCEBEs (in eV) for the fluorinated carbon. The results were: A = -0.08 and B = 1.01, with correlation coefficient R = 0.973, standard deviation = 0.12, and P < 0.0001. The intercept A of the fitted line, close to zero, shows that the Hammett σP constant is proportional to the calculated ΔCEBEs. On the other hand, the slope B of the straight line gives an estimate of the parameter κ. Similar statistical correlations were obtained for the carbon atoms ortho and meta to the substituent Z. © 2005 Wiley Periodicals, Inc. | |
| dc.description | 103 | |
| dc.description | 5 | |
| dc.description | 509 | |
| dc.description | 515 | |
| dc.description | Linderberg, B., Svensson, S., Malmquist, P.A., Basilier, E., Gelius, U., Siegbahn, K., (1976) Chem Phys Lett, 40, p. 175 | |
| dc.description | Hammett, L.P., (1937) J Am Chem Soc, 59, p. 96 | |
| dc.description | Chong, D.P., (1995) Chem Phys Lett, 232, p. 486 | |
| dc.description | Takahata, Y., Chong, D.P., (2003) J Electron Spectrosc Relat Phenom, 113, p. 69 | |
| dc.description | Perdew, J.P., Wang, Y., (1986) Phys Rev, B33, p. 8800 | |
| dc.description | Perdew, J.P., Kurth, S., (1998) Density Functional: Theory and Applications, , Joubert, D., Ed. | |
| dc.description | Springer: Berlin | |
| dc.description | Chong, D.P., (1995) J Chem Phys, 103, p. 1842 | |
| dc.description | Casida, M.E., Daul, C.D., Goursot, A., Koester, A., Pettersson, L., Proynov, E., St-Amant, A., Vela, A., (1997) DeMon-KS, V. 3.4, , deMon Software, University of Montreal, Montreal, Canada, ADF program System, Releaase 2000.02, Scientific Computing & Modelling, Amsterdam | |
| dc.description | Chong, D.P., (2002) Reviews in Modern Quantum Chemist, p. 1106. , A Celebration of the Contributions of R.G. Parr | |
| dc.description | Sen K. D., Ed. | |
| dc.description | World Scientific Publishing: Singapore | |
| dc.description | (2000) ADF Program System, Releaase 2002.03, , Scientific Computing & Modelling NV, Amsterdam | |
| dc.description | Linderberg, B., Svensson, S., Malmquist, P.A., Basilier, E., Gelius, U., Siegbahn, K., (1975) Institute of Physics Report, UUIP-910. , Uppsala University, Dec | |
| dc.description | Martin, Y.C., (1978) Quantitative Drug Design: A Critical Introduction, pp. 378-393. , Marcel Dekker: New York | |
| dc.language | en | |
| dc.publisher | | |
| dc.relation | International Journal of Quantum Chemistry | |
| dc.rights | fechado | |
| dc.source | Scopus | |
| dc.title | Estimation Of Hammett Sigma Constants Of Substituted Benzenes Through Accurate Density-functional Calculation Of Core-electron Binding Energy Shifts | |
| dc.type | Actas de congresos | |
