COMPARATIVE ANALYSIS OF MESOMORPHISM PROGNOSIS FOR PORPHYRIN AND PHTHALOCYANINE DERIVATIVES BY TWO DIFFERENT METHODS

被引：0
作者：
Bumbina, N. V. [1 ]
Lukyanov, I. Yu. [1 ]
Akopova, O. B. [1 ]
Usoltseva, N. V. [1 ]
机构：
[1] Ivanovo State Univ, Res Inst Nanomat, Ul Ermak 39, Ivanovo 153025, Russia
来源：
LIQUID CRYSTALS AND THEIR APPLICATION | 2012年 / 03期
关键词：
mesogen; porphyrin and phthalocyanine derivatives; simulation; prognosis of mesomorphism; molecular parameters;
D O I：
暂无
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The data on the molecular design of porphyrin and phthalocyanine derivatives are presented. Construction of molecular models and their optimization using the HyperChem program were performed by MM+ method and the method of molecular dynamics. The prognosis of mesomorphism characteristic for discotic mesogens was implemented. As predicted by both methods, octacarboxypyrazinoporphyrazine (1), -pyridinoporphyrazine (2) and octacarboxyphthalocyanine (3) should not possess mesomorphism, whereas 5-(4'-carboxyphenyl)10,15,20-tris(4'-hexadecyloxyphenyl) porphin (4) is inclined to form columnar mesophases. The data obtained by two different methods are in good agreement with each other and correlated with the experimental results.
引用
收藏
页码：31 / 36
页数：6
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