Theoretical Analysis on Magnetic Properties of Conjugated Organic Molecules Containing Borepin

• Published in: Chemical research in Chinese universities Vol. 29; no. 5; pp. 962 - 968
• Main Authors: Wei, Wei, Bai, Fu-quan, Xia, Bao-hui, Chen, Hai-bo, Zhang, Hong-xing
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2013; College of Chemistry,Jilin University, Changchun 130021, P.R.China%Jilin Provincial Institute of Education, Changchun 130023, P.R.China; State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China%State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China
• Subjects: Analytical Chemistry; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; 共轭效应; 垂直电离势; 形状变化; 有机分子; 甲基苯基; 电子亲和势; 电流密度; 磁学性质; Vertical ionization potential; Stability; Vertical electron affinity; Aromaticity
• ISSN: 1005-9040; 2210-3171
• DOI: 10.1007/s40242-013-3129-0

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.