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LCAO‐MO Energy Levels of Open‐Chain Hexaatomic π‐Orbital Systems with One Heteroatom
Author(s) -
Lin ChiHsiung
Publication year - 1963
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.196300025
Subject(s) - heteroatom , chemistry , chain (unit) , molecular orbital , coulomb , computational chemistry , homo/lumo , atomic physics , photochemistry , ring (chemistry) , quantum mechanics , organic chemistry , molecule , physics , electron
Fourteen open‐chain hexaatomic π‐orbital systems with one heteroatom are treated with the Hückel theory. From solutions of the secular equations, the dependence of π‐orbital energy levels on the heteroatom's Coulomb integral is studied. Applications to π‐bond energies, activation energies, and ultraviolet absorption maxima are discussed.