COMPARISON OF THE INDO/S AND THE CNDO/S METHOD FOR THE ABSORPTION WAVELENGTH CALCULATION OF ORGANIC-DYES

被引：58

作者：

ADACHI, M

NAKAMURA, S

机构：

[1] Research Center, Mitsubishi Kasei Corporation, Midori-ku, Yokohama, 227

来源：

DYES AND PIGMENTS | 1991年 / 17卷 / 04期

关键词：

D O I：

10.1016/0143-7208(91)80021-Z

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The absorption wavelength (lambda-max) of various representative dyes (indigo, azobenzene, phenylamine, hydrazone, anthraquinone, naphthoquinone, and cationic dyes) were calculated and compared by the INDO/S and the CNDO/S methods. Although calculated lambda-max values by both the INDO/S and the CNDO/S methods always underestimated the observed values, the INDO/S method reproduced the observed lambda-max value more correctly than the CNDO/S method in all the dyes examined. Neither method appears to be as predictively reliable as the PPP method for typical planar pi-chromophore systems.

引用

页码：287 / 296

页数：10

共 39 条

[1] INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP THEORY FOR TRANSITION-METAL COMPLEXES - FE, CO AND CU CHLORIDES [J].