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Theoretical Analysis on Magnetic Properties of Conjugated Organic Molecules Containing Borepin

Chemical Research in Chinese Universities 2013年第5期29卷 962-968页

作者： WEI Wei BAI Fu-quan XIA Bao-hui CHEN Hai-bo ZHANG Hong-xing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry College of Chemistry Jilin University Changchun 130021 P. R. China Jilin Provincial Institute of Education Changchun 130023 P R. China

Theoretical study about the magnetic properties of conjugated organic molecules containing borepin with π current density was carried out. 1-（2,4,6-Trimethylphenyl）borepin moiety is the center and other different groups are situated on the both fl sides, which are named molecules 1--12 as theoretical model in order to establish the rela- tionship between aromaticity and geometry variation of borepin. The optimized molecular structures of molecules 1--12 are almost keeping planar and the C2--C3 bond length of borepin turns longer from molecule 1 to molecule 12 Different borepin-annulated ring could change the conjugated effect of π-electron between borepin and these bore- pin-annulated rings. Moreover, the molecule presents antiaromaticity, in other words, the molecule became unstable when the C2--C3 bond length of borepin extended more than ca. O. 1417 nm. But the fl position fragment and substi- tuent groups of borepin are not affected in this case, they are still steady. However, the central borepin ring current is counteracted by symmetrical overlap of it with affiliated borepin-annulated ring current. Hence, the central borepin ring breaking would be liable to occur. These molecules have higher vertical ionization potentials（VIPs） and lower vertical electron affinities（VEAs）, which suggests that these molecules could easily exist in anionic form.

关键词： Aromaticity Stability vertical ionization potential vertical electron affinity

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

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Chemical Research in Chinese Universities 2009年第3期25卷 388-396页

作者： WANG Hui-ping XU Wen-guo ZHANG Hong-xing State Key Laboratory of Theoretical Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P R. China Institute for Chemical Physics Beijing Institute of Technology Beijing 100081 P. R. China

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-（plus polariza- tion（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.

关键词： electron affinity vertical electron affinity vertical detachment energy Halouracil Charge distribution

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