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Theoretical Study on One‐ and Two‐Photon Absorption Properties of PPV Derivative with Electron‐Donor Phenylanthracene as Pendent Group
Author(s) -
Zhao Liang,
Mu Li,
Yang GuoChun,
Su ZhongMin,
Qin ChunSheng,
Shao Chen
Publication year - 2007
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.200790088
Subject(s) - chemistry , absorption (acoustics) , two photon absorption , electron , group (periodic table) , photon , derivative (finance) , position (finance) , value (mathematics) , computational chemistry , crystallography , quantum mechanics , organic chemistry , optics , physics , laser , finance , machine learning , computer science , financial economics , economics
Based on the equilibrium structures from quantum mechanics AM1 method, employing INDO/CI method and the sum‐over‐state (SOS) formula, the one‐photon absorption (OPA) and two‐photon absorption (TPA) properties as well as the second hyperpolarizabilities were discussed in detail for a kind of PPV derivative poly 2‐(9‐phenylan‐ thracen‐10‐yl)‐1,4‐phenylenevinylene ( P1 ). The results indicate that the two‐photon cross section ( δ ) increases with the increasing of the number of repeating segment ( n ), however only a slight increase corresponds to the increasing of molecular weight when the repeating unit number arrives at a certain number. From this point of view, the TPA cross section values of P1 were extrapolated through the linear fit of δ value vs. 1/ n . The δ value of P1 is as high as 181 GM (1 GM10 −50 cm 4 ·s·photon −1 ). Concerning the influence of pendent group and extension of π‐conjuga‐ tion on δ values, another four oligomers P2 , PPV , P1‐1 , and P2‐1 were investigated for comparison. The calculation results reveal that the position and property of pendent group have great influence on the OPA and TPA properties. A most crucial role for relatively larger δ value was played by the extension of π‐conjugation.