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KMID : 1059519930370010062
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Journal of the Korean Chemical Society
1993 Volume.37 No. 1 p.62 ~ p.67
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Semiempirical Calculations of Hyperpolarizabilities for Quinoline Derivatives
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Ryu Ung-Sik
Choi Dong-Hoon
Kim Nak-Joong
Lee Yoon-Sup
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Abstract
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The microscopic origin of nonlinear optical properties of quinoline derivatives have been investigated theoretically using MOPAC-AM1 method. In order to prepare promising nonlinear optical active polymers of polyquinoline derivatives, the optimized positions of strong electron donor and electron acceptor are determined in the heterocyclic ring for the energetically favorable structures. For each compound, the effect of the substituted positions on the microscopic nonlinear coefficients were investigated. Polyquinoline was already evaluated to have outstanding physical and mechanical properties so that its monomeric analogues were designed and synthesized for developing new second and third order nonlinear optical main chain polymers. Using the MOPAC-AM1 method, properties calculated include the intrinsic ground-state dipole moments, the polarizabilities, first and second hyperpolarizabilities under the condition of finite-field $(\omega$ 수식 이미지 = 0).
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