DESIGN OF POLYMERS WITH METALLIC PROPERTIES - ELECTRONIC-STRUCTURES OF DIBORINES AND BORON-SUBSTITUTED POLY(PARA-PHENYLENE)

被引：4

作者：

YAMANAKA, S

INOUE, T

AOYAGI, T

KOMATSU, T

机构：

[1] Computer Science Department, Asahi Chemical Industry Co. Ltd., Fuji, Shizuoka, 416

来源：

SYNTHETIC METALS | 1992年 / 46卷 / 02期

关键词：

D O I：

10.1016/0379-6779(92)90345-J

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures of boron-containing systems are studied theoretically using the ab initio molecular orbital (MO) method and the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method, and are compared with the results previously reported by Tanaka et al. (Synth. Met., 20 (1987) 333). It is suggested that poly(p-2,6-diboraphenylene) could also be a candidate for showing metallic properties.

引用

页码：221 / 225

页数：5

共 10 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2]

BUDZELAAR PHM, 1986, J AM CHEM SOC, V108, P3860

[3]

Frisch MJ., GAUSSIAN 90

[4] ELECTRONIC-STRUCTURES OF POLYMERS USING TIGHT-BINDING APPROXIMATION .3. DENSITY MATRIX APPROACH TO POLY-L-ALANINE AND POLYGLYCINE-WATER COMPLEX BY CNDO/2 METHOD [J].