Unravelling Chemical Interactions with Principal Interacting Orbital Analysis

• Published in: Chemistry : a European journal Vol. 24; no. 38; pp. 9639 - 9650
• Main Authors: Zhang, Jing‐Xuan, Sheong, Fu Kit, Lin, Zhenyang
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 05.07.2018
• 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; reaction mechanisms; cluster compounds; orbital interaction; bond theory; electronic structure

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...