화학공학소재연구정보센터
Chemical Physics Letters, Vol.671, 44-48, 2017
Functionalization of benzene by superhalogens
We perform ab initio MP2/6-311++G(d,p) calculations to analyze the molecular properties and aromaticity of NO3, BO2 as well as BF4 superhalogen substituted benzene and compare them with well known electron withdrawing group substituted benzene such as C6H5F and C6H5CN in neutral and ionic forms. It has been noticed that the properties (including aromaticity) of C6H5BO2 closely resemble those of C6H5F and C6H5CN. On the contrary, C6H5NO3 possesses some quite different properties such as high electron affinity, small frontier orbital energy gap and enhanced aromaticity. It is also revealed that C6H5BF4 exists only in the form of C6H5F center dot center dot center dot BF3 complex. (C) 2017 Elsevier,B.V. All rights reserved.