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Cover Image, Volume 37, Issue 25
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24479
Subject(s) - cover (algebra) , citation , image (mathematics) , computer science , information retrieval , measure (data warehouse) , stability (learning theory) , volume (thermodynamics) , combinatorics , library science , mathematics , artificial intelligence , data mining , physics , machine learning , thermodynamics , engineering , mechanical engineering
On page 2266 (DOI: 10.1002/jcc.24444 ), Jingbai Li, Giovana da Silva Ramos, and Andrey Yu Rogachev undertake a comprehensive theoretical study on the stability of hub ‐functionalized corannulene cations, [R‐C 20 H 10 ] + , as a function of R‐groups. Investigation of relative stability, using bonding energy as the measure, was accompanied by a detailed study of changes in aromaticity, using a large set of descriptors, as well as by evaluation of energetics of possible migration of R‐groups from the hub ‐site to the spoke ‐position