Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

Author:

Deng Youer1,Yu Donghai1,Cao Xiaofang1,Liu Lianghong2,Rong Chunying1,Lu Tian3,Liu Shubin4

Affiliation:

1. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, P.R. China

2. Department of Pharmacy, Hunan University of Medicine, Huaihua, P.R. China

3. Beijing Kein Research Center for Natural Sciences, Beijing, P.R. China

4. Research Computing Center, University of North Carolina, Chapel Hill, NC, USA

Funder

National Natural Science Foundation of China

Hunan Provincial Natural Science Foundation of China

Hunan Provincial Innovation Foundation for Postgraduates

China Scholarship Council

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Reference88 articles.

1. Challenges for Density Functional Theory

2. R.G. Parr and W. Yang, Density-functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989), p. 47.

3. Inhomogeneous Electron Gas

4. Absolute hardness: companion parameter to absolute electronegativity

5. Conceptual and Computational DFT in the Study of Aromaticity

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