Quantum fidelity for analyzing atoms and fragments in molecule: Application to similarity, chirality, and aromaticity
DOI: 10.1002/QUA.22510
关键词: Molecule 、 Ab initio 、 Similarity measure 、 Similarity (network science) 、 Quantum information 、 Chirality (chemistry) 、 Quantum mechanics 、 Chemistry 、 Quantum 、 Aromaticity
摘要: Quantum information theory is applied to formulate a new technique for dealing with molecular similarity problems. In this technique, the so-called quantum fidelity appears be counterpart of conventional measure due Carbo (Carbo, R.; Leyda, L.; Arnau, M. Int J Chem 1980, 17, 1185). We define many-body spin-free density matrices atoms and fragments in molecule, compute corresponding measures subsystems. It allows us treat problem from beginning within many-electron setting. The approach employed analyzing between free molecule. A chirality index, as based on molecule its mirror image, suggested an approximately additive nonnegative quantity. also examine local aromaticity by computing benzenoid polyaromatic hydrocarbons. detailed study proposed indices reported at ab initio or semiempirical levels. © 2010 Wiley Periodicals, Inc. Chem, 2011
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