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On the basicity and π-electron delocalization of ‘hexaazabenzene’ N6 – Quantum-chemical studies

✍ Scribed by Ewa D. Raczyńska

Book ID
115542786
Publisher
Elsevier
Year
2011
Tongue
English
Weight
303 KB
Volume
971
Category
Article
ISSN
2210-271X

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## Abstract To understand the role of π‐electron delocalization in determining the conformation of the NBA (Ph–NCH–Ph) molecule, the following three LMO (localized molecular orbital) basis sets are constructed: a LFMO (highly localized fragment molecular orbital), an NBO (natural bond orbital), an