与丁二烯共谱的链状分子  

Acyclic Molecules Subspectral to Butadiene

作　　者：江元生[1] 于微舟[1] 

机构地区：[1]吉林大学理论化学研究所

出　　处：《Chinese Journal of Chemical Physics》1990年第5期389-398,共10页化学物理学报（英文）

摘　　要：对包含丁二烯能级(±0.618,±1.618)的链状分子作了系统讨论,给出了鉴定和生成方法,并示范出原子数N<15的共谱分子.由此看出Huckel意义下,部分同谱分子的拓扑本质。The occurence of common eigenvalues, inclusion of spectra of a smaller molecular graph in a larger one, is treated in a systematic way. Emphasis is placed on the detection and construction of concealed acyclic species containing eigenvalues ±1.618 and ±0.618 which can not be recognized by symmetry analysis and Heilbronner procedure. The methodogy is based on the partitioning of secular equation formulated in terms of the contraction and expansion of graphs displayed in Eqs.(3)-(6) and Eqs. (9.1) and (9.2). Larger subspectral species can be derived from smaller one by expansion without missing the inherent.subspectrality exemplified in Channels 1 and 2. Acyclic molecules subspectral to butadiene are tabulated up to N=15 vertices.

关 键 词：丁二烯 同谱分子 拓扑 

分 类 号：O623.122[理学—有机化学]