THEORETICAL STRUCTURAL CHARACTERIZATION OF POLYDIETHYNYLSILANE - A NEW NONLINEAR OPTICAL MATERIAL

被引：25

作者：

GRIGORAS, S

LIE, GC

BARTON, TJ

IJADIMAGHSOODI, S

PANG, Y

SHINAR, J

VARDENY, ZV

WONG, KS

HAN, SG

机构：

[1] IBM CORP,MIDLAND,MI 48640

[2] UNIV UTAH,DEPT PHYS,SALT LAKE CITY,UT 84112

[3] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,DEPT CHEM,AMES,IA 50011

[4] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,DEPT PHYS,AMES,IA 50011

来源：

SYNTHETIC METALS | 1992年 / 49卷 / 1-3期

关键词：

D O I：

10.1016/0379-6779(92)90102-O

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recently, a novel pi-conjugated polymer, polydiethynylsilane (PDES), with excellent nonlinear optical properties has been reported. The structures of several isomeric forms for PDES have been characterized theoretically. The results show that the four-membered ring structure is the most plausible and some dialkyl,ethynylsilane groups may insert in the backbone of PDES as sequential copolymers. These results were obtained using the molecular orbital method at the ab initio level (3-21 G* modified) and molecular mechanics method with potentials derived from ab initio calculations. We have also calculated the second-order polarizability.

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页码：293 / 304

页数：12

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