Molecular design of polycyclic aromatic hydrocarbons based on computer experiments

被引：1

作者：

Hiruta, K ^{[1
]}

Tokita, S ^{[1
]}

Nishimoto, K ^{[1
]}

机构：

[1] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1997年 / 294卷

关键词：

D O I：

10.1080/10587259708032236

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The computer-assisted molecular design for PAHs which absorb in longer wavelength region was performed under PPP approximation. To predict the absorption wavelength accurately, the new-gamma was used. The relationship between the annellation of PAHs and accompanying shift of the p-band was discussed.

引用

页码：11 / 14

页数：4

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