Unravelling Chemical Interactions with Principal Interacting Orbital Analysis

Decomposing chemical interactions into bonds and other higher order interactions is a common practice to analyse chemical structures, and gave birth to many chemical concepts, despite the fact that the decomposition itself might be subjective in nature. Fragment molecular orbitals (FMOs) offer a mor...

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Bibliographic Details
Published in:Chemistry : a European journal 2018-07, Vol.24 (38), p.9639-9650
Main Authors: Zhang, Jing‐Xuan, Sheong, Fu Kit, Lin, Zhenyang
Format: Article
Language:English
Subjects:
bond theory
Chemical bonds
Chemical interactions
Chemistry
cluster compounds
Computer applications
Decomposition
electronic structure
Molecular chains
Molecular orbitals
orbital interaction
Organic chemistry
Principal components analysis
reaction mechanisms
Statistical analysis
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