AM1 and DFT calculation of dicyano derivatives of[2_2(1,4)-cyclophanes

Durga Sankar Chowdhuri; Ajoy Misra; Sudipta Dalai

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AM1 and DFT calculation of dicyano derivatives of[2_2(1,4)-cyclophanes

机译：[2_2（1,4）-cyclophanes二氰基衍生物的AM1和DFT计算

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Semiempirical molecular orbital treatment at the level of AM1(RHF)and single point DFT level calculations has been performed on dicyano(-CN)derivatives of[22](1,4)-cyclophanes(para-cyclophane derivatives)at different po-sitions[the bridge positions and phane-deck(s)].All the isomeric structures studied here found are stable and endothermic as well.The effect of-CN group on the stability of the para-cyclophane derivatives is found.The frontier molecular orbital energies are calculated and the energy gap between HOMO and LUMO is reported.

机译：对不同位置的[22]（1,4）-环phanes（对-cyclophane衍生物）的双氰基（-CN）衍生物进行了AM1（RHF）水平的半经验分子轨道处理和单点DFT水平计算[桥的位置和phane-deck（s）]。在此发现的所有异构体结构也是稳定的并且是吸热的。发现了-CN基团对对环烷衍生物的稳定性的影响。前沿的分子轨道能量计算得出HOMO和LUMO之间的能隙。

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《Journal of the Indian Chemical Society》 |2007年第11期|共5页
作者
Durga Sankar Chowdhuri; Ajoy Misra; Sudipta Dalai;
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正文语种 eng
中图分类化学;
关键词
Cyclophanes; cyanocyclophanes; AM1 calculations; DFT calculations.;

机译：环烷;氰基环烷;AM1计算;DFT计算。;

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AM1 and DFT calculation of dicyano derivatives of[2_2(1,4)-cyclophanes

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