Maximizing the Solar Energy Storage of the Norbornadiene-Quadricyclane System: Mono-Heteroatom Effect by DFT Calculations

被引：9

作者：

Vessally, E. ^{[1
]}

机构：

[1] PNU, Zanjan, Iran

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2009年 / 184卷 / 09期

关键词：

Energy storage; mono-heteroatom effect; norbornadiene; quadricyclane; solar energy; AB-INITIO;

D O I：

10.1080/10426500802454037

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

An attempt was made to maximize the solar energy storage in a norbornadiene (1)/quadricyclane (2) system, through the angling of mono-heteroatoms at C-1, C-2, or C-7 atoms of 1 and 2 and calculating the corresponding energies at the B3LYP/6-311++G(3df,2p) level of theory. Free energy gaps between 1(nX) and 2(nX), Delta G((1nx)) (-) ((2nx)), as well as solar energy storage was the most for 1(1As) (-24.20), 1(2N) (-32.48), and 1(7As) (-29.77) in kcalmol(-1) from group V of the Periodic Table.

引用

页码：2307 / 2313

页数：7

共 32 条

[1]

[Anonymous], ANGEWANDTE

[2]

[Anonymous], PHOTOCHEM

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].