Evaluation of the aromaticity of Corannulene molecule by NICS index and current density
作者单位：College of Chemistry Pharmaceutical Engineering Huanghuai University Key Laboratory of Functional Molecular Solids Ministry of Education College of Chemistry and Materials Science Anhui Normal University
会议名称：《河南省化学会2020年学术年会》
会议日期：2020年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
关 键 词：Corannulene aromaticity bowl-shaped molecule
摘 要：Corannulene is a polycyclic aromatic hydrocarbon with a central five-membered ring and five peripheral six-membered rings(Fig.1) and it is commonly used in theπoverlap of between fullerenes and nitrobenzene,as well in the self-assembly and manufacture of blue light emitters of tree-type polymers and so *** NICSvalues of the concave and convex surfaces of the Corannulene were calculated using the NICS-scan method at the theoretical level of GIAO-B3LYP/6-311+G(d)(scanned at a distance of 0.2?from the center of the ring to the range of-5 to 5?).Fig 2 shows the NICSscan curves of the Corannulene of five-membered rings and six-membered *** NICSvalues are positive,negative and close to zero,respectively showing anti-aromaticity,aromaticity and *** NICSvalues along the central axis of the five-membered ring of the Corannulene indicate that the region with a paratropic current extends much farther on the convex surface than on the concave surface of the bowl(the distance on the convex surface is about 1.5?,the distance on the concave surface is about 1.2?).For the six-membered ring of Corannulene,diatropic current exists in the scanning *** NICSscanning curve of the ring has two minima at a certain distance above and below the ring,and the NICS(0) value is close to zero,which can clearly show the diatropic current of the hub in the *** addition,the hub diatropic current increased strongly in the bowl,but decreased outside the *** results showed that the NICSvalues along the vertical axis of the five-membered ring and the six-membered ring are positive and negative,respectively,showing anti-aromaticity and ***,we also researched the influence of the substituent effect on the aromaticity of Corannulene molecule and its derivatives.