Theoretical Studies on Structures and Electron Affinities of 5- and 6-Halouracils

Chemical Research in Chinese Universities ›› 2009, Vol. 25 ›› Issue (3): 388-396.

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Theoretical Studies on Structures and Electron Affinities of 5- and 6-Halouracils

WANG Hui-ping¹, XU Wen-guo² and ZHANG Hong-xing¹*

1. State Key Laboratory of Theoretical Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, P. R. China

Received:2007-07-17 Revised:2007-08-24 Online:2009-05-25 Published:2009-08-07
Contact: ZHANG Hong-xing, E-mail: zhanghx@mail.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.20573042).

Abstract

Abstract:

The molecular structures and electron affinities of 5- and 6-halouracils(XU, X=F, Cl, Br) were determined by means of five different density functional methods. The basis set used in this work is of double-ζ plus polarization(DZP) quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries were fully optimized with each density functional theory(DFT) method, and discussed. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity(AEA), the vertical electron affinity(VEA), and the vertical detachment energy(VDE). An excellent agreement between our B3LYP results and those obtained by other calculations regarding the structural modifications and electron affinities of neutral and anion 5XU was found. The differences in charge distribution between uracil and halogenated uracils were indicated, thus the ability to form the hydrogen bonds of halogenated uracils was discussed. It shows the applicability of the DFT/DZP++ method to predict the similar molecular models at a highly economical computational cost.

Key words: Electron affinity; Vertical electron affinity; Vertical detachment energy; Halouracil; Charge distribution

WANG Hui-ping, XU Wen-guo and ZHANG Hong-xing*. Theoretical Studies on Structures and Electron Affinities of 5- and 6-Halouracils[J]. Chemical Research in Chinese Universities, 2009, 25(3): 388-396.

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Theoretical Studies on Structures and Electron Affinities of 5- and 6-Halouracils

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