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Cover Image, Volume 37, Issue 1
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.24261
Subject(s) - aromaticity , cover (algebra) , quantum , construct (python library) , computer science , citation , chemistry , mathematics , physics , quantum mechanics , molecule , library science , mechanical engineering , engineering , programming language
On page 78 (DOI: 10.1002/jcc.24021 ), Ramon Carbó‐Dorca discusses aromaticity, quantum multimolecular polyhedral, and the quantum QSPR fundamental equation. First, a concise description of the Kekulé's historical origin of aromaticity and the actual state of the question is given. After this, it is argued that still room is left to the discussion about the quantum mechanical foundation existence of aromaticity. In order to perform that, quantum multimolecular polyhedra (QMP) are defined: they are based on molecular density functions sets attached to QMP vertices. From there, collective QMP distances, QSPR fundamental equation and aromaticity descriptors are proposed as a way to construct an equation, able to estimate aromaticity via expectation values of Hermitian operators.