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Heteroatom effect at C7 of norbornadiene-Quadricyclane system for maximizing the solar energy storage: DFT calculations

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Abstract

An attempt is made to maximize the solar energy storage in norbornadiene (1)/quadricyclane (2) system, through exchanging of heteroatoms at C7 of 1 and 2; calculating the corresponding energies at MP2/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) and B3LYP/6-311++G** levels of theory. Free energy gaps between 1 X and 2 X, δG(1x)-(2x), and solar energy storage is the most for 1 Se, 1 As and 1 Al from group VIII, VII and III of the Table, respectively.

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  1. Payame Noor University (PNU), Zanjan, Iran

    E. Vessally

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  1. E. Vessally
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Vessally, E. Heteroatom effect at C7 of norbornadiene-Quadricyclane system for maximizing the solar energy storage: DFT calculations. JICS 6, 99–103 (2009). https://doi.org/10.1007/BF03246507

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