Density Functional Study of 2-[(R-Phenyl)amine]-1,4-naphthalenediones

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• 作者：Z. G&oacute ; mez-Sandoval ; P. Calaminici ; A. M. K&ouml ; ster ; B. Lotina-Hennsen ; B. King-Dí ; az ; N. Mací ; as-Ruvalcaba ; M. Aguilar-Martí ; nez ; M. Jimé ; nez-Estrada
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：May 2007
• 年：2007
• 卷：3
• 期：3
• 页码：894 - 904
• 全文大小：341K
• 年卷期：v.3,no.3(May 2007)
• ISSN：1549-9626

文摘

The molecular and electronic structures of a series of 2-[(R-phenyl)amine]-1,4-naphthalenediones (R = m-Me, p-Me, m-Et, p-CF₃, p-Hex, p-Et, m-F, m-Cl, p-OMe, p-COMe,p-Bu, m-COOH, p-Cl, p-COOH, p-Br, m-NO₂, m-CN, and p-NO₂) and their anions are investigatedin the framework of density functional theory. The calculations are of all-electron type using adouble zeta valence polarization basis set optimized for density functional theory methods. Thetheoretical study shows that all compounds are nonplanar. The nonplanarity can be rationalizedin terms of occupied mages/gifchars/pi.gif" BORDER=0 > orbitals. A linear correlation between the measured half-wave potentialsand the calculated gas-phase electron affinities is found. It holds for local as well as generalizedgradient corrected functionals. Structural parameters, harmonic vibrational frequencies, andadiabatic and vertical electron affinities as well as orbital and spin density plots of the studiedcompounds are presented.