期刊名称：Computational Methods in Science and Technology
印刷版ISSN：1505-0602
出版年度：2011
卷号：17
期号：1-2
页码：5-16
出版社：Poznan Supercomputing and Networking Center
摘要：The unique set of aromaticity indices was identified for thermally induced changes of π-electron delocalization by means of PCA (Principal Component Analysis). It was demonstrated that solvents polarity can influence not only the values of aromaticity indices but also their contribution to Principal Components. Therefore, in different phases one should select different indices for a proper description of the aromaticity. The found aromaticity diversities indices were provided for aniline as well as p-nitrosoaniline and it was found that the geometry of the latter one is highly sensitive to solvents polarity changes. Thus, all of the aromaticity indices experienced a reduction of their values, with the HOMA (Harmonic Oscillator Model of Aromaticity) index being the most sensitive. It was also found that there were such vibrations which could alter this trend and lead to apparent increase of aromaticity
关键词：aromaticity; thermal vibrations; benzene analogues; normal coordinate analysis; principal component
