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Electronic Structures of Asymmetrically Substituted Phthalocyanines and Their Second Non‐linear Optical Properties
Author(s) -
Zhang TianLi,
Yan JiMin
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190305
Subject(s) - chemistry , nitrile , dipole , phthalocyanine , nonlinear optical , atomic orbital , electronic structure , band gap , quantum chemical , computational chemistry , moment (physics) , nitro , nonlinear system , molecular physics , condensed matter physics , molecule , organic chemistry , quantum mechanics , physics , electron , alkyl
Quantum‐chemical AM1 calculations were performed to study the geometries, the electronic structures and the second nonlinear optical properties of phthalocyanine and some asymmetrically substituted phthalocyanines, which include tert ‐butyl, amino, dimethylamino, nitro, fluoro, chloro, bromo, iodo and nitrile substituents. The relationships of the second nonlinear optical coefficients β with dipole moment μ, and β with the energy‐gap differences of frontier orbitals Δ E DA were discussed. Two relationships are regular and all Δ E DA ‐ μ show very good linear relationship.