From Tortoise-Shell-Like Molecular Segments to C4nH2nN2n (n ) 3-8) Cages Stabilized by Alkenyl: A Theoretical Study

Liang-Wei Shi; Wen-Ming Wu; Gang ZhaoMin-Bo Chen

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >From Tortoise-Shell-Like Molecular Segments to C4nH2nN2n (n ) 3-8) Cages Stabilized by Alkenyl: A Theoretical Study

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From Tortoise-Shell-Like Molecular Segments to C4nH2nN2n (n ) 3-8) Cages Stabilized by Alkenyl: A Theoretical Study

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The C4nH2nN2n (n ) 3-8) cage molecules with Dnh symmetry and their nitrated products, C4nN4nO4n (n ) 3, 4, 5) and C4nHnN3nO2n (n ) 4, 6, 8) were studied by DFT at the B3LYP/cc-pVDZ level. Their geometricalstructures, ground-state energies, and heats of formation have been investigated. They exhibit an obvious cage effect. Hirshfeld partitioning charges in momentum space give evidence of high strained energy in the title compounds. Their orbital energy and frontier orbital shape and electrostatic potential calculation are also studied. Investigation of heat of formation and NICS analysis reveal that C24H12N12 is the most stable molecule among title compounds with Dnh symmetry. Their half nitrated products are predicted as a promising candidate for high energy matter.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第10期|3691-3697|共7页
作者
Liang-Wei Shi; Wen-Ming Wu; Gang ZhaoMin-Bo Chen;
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作者单位

Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road,Shanghai 200032, China;

Xi’an Institute of High Technology and Science, Xi’an, 710025, China;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Tortoise-Shell-Like; Segments; C4nH2nN2n;

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From Tortoise-Shell-Like Molecular Segments to C4nH2nN2n (n ) 3-8) Cages Stabilized by Alkenyl: A Theoretical Study

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