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Heteroatom effect at C 7 of norbornadiene-Quadricyclane system for maximizing the solar energy storage: DFT calculations
Journal of the Iranian Chemical Society ( IF 2.2 ) Pub Date : 2009 , DOI: 10.1007/bf03246507 E. Vessally
Journal of the Iranian Chemical Society ( IF 2.2 ) Pub Date : 2009 , DOI: 10.1007/bf03246507 E. Vessally
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.
中文翻译:
降冰片二烯-四环烷体系在C 7处的杂原子效应,可最大程度地利用太阳能:DFT计算
试图最大限度地降冰片二烯太阳能存储(1)/四环烷烃(2)系统中,通过位于C杂交换7的1和2 ; 计算理论上的MP2 / 6-311 ++ G(3df,2p)// B3LYP / 6-311 ++ G(3df,2p)和B3LYP / 6-311 ++ G **的相应能量。表中第VIII,VII和III组的1 Se,1 As和1 Al的自由能隙分别为1 X和2 X,δG (1x)-(2x)和太阳能存储最多。
更新日期:2020-09-12
中文翻译:
降冰片二烯-四环烷体系在C 7处的杂原子效应,可最大程度地利用太阳能:DFT计算
试图最大限度地降冰片二烯太阳能存储(1)/四环烷烃(2)系统中,通过位于C杂交换7的1和2 ; 计算理论上的MP2 / 6-311 ++ G(3df,2p)// B3LYP / 6-311 ++ G(3df,2p)和B3LYP / 6-311 ++ G **的相应能量。表中第VIII,VII和III组的1 Se,1 As和1 Al的自由能隙分别为1 X和2 X,δG (1x)-(2x)和太阳能存储最多。