Dinuclear Metal-Mediated Homo Base Pairs with Metallophilic Interactions: Theoretical Studies of G(2)M(2)(2+) (M = Cu, Ag, and Au) Ions.
Dinuclear Metal-Mediated Homo Base Pairs with Metallophilic Interactions: Theoretical Studies of G(2)M(2)(2+) (M = Cu, Ag, and Au) Ions.
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双核金属介导的同碱基对与亲金属相互作用：G(2)M(2)(2)（M = Cu、Ag 和 Au）离子的理论研究
DOI：
10.1038/s41598-017-14259-2
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发表时间：
2017-11-02
影响因子：
4.6
通讯作者：
Cao GJ
中科院分区：
文献类型：
--
作者：
Cao GJ
双核金属离子介导的同源碱基对是一类结构高度对称、稳定性很高的簇合物。用量子化学方法研究了G2 M2 2+（G =鸟嘌呤，M = Cu，Ag或Au）团簇离子的几何结构和电子结构. G2 M2 2+团簇离子的最低能量异构体具有C2 h对称性，在平面结构中形成两组N-M * O基团的近似反平行排列。配合物的M-M距离小于相应两个同配金属原子的货车德瓦耳斯半径之和，表明配合物中存在明显的亲金属作用。在DFT/B3 LYP水平上，它们具有约5.80 eV的大HOMO−LUMO能隙和超过5.60 eV的键离解能，表明这些簇合物是高度稳定的。通过一组O-M-O基团和一组N-M-N基团的近似平行排列稳定的次低能异构体被发现在能量上接近最低能异构体。G2 M2 2+团簇离子的两种异构体之间的势垒非常大，也表明这些最低能量的异构体非常稳定。
Dinuclear metal-mediated homo base pairs are interesting clusters with highly symmetric structures and significant stabilities. The geometric and electronic structures of G2M2 2+ (G = Guanine, M = Cu, Ag or Au) cluster ions were studied with quantum chemical calculations. The lowest-energy isomers of G2M2 2+ cluster ions have C2h symmetries with an approximately antiparallel alignment of two sets of N-M∙∙∙O groups being formed in the planar structures. The M-M distances are shorter than the sum of van der Waals radii of corresponding two homo coinage metal atoms, showing that metallophilic interactions significantly exist in these complexes. They have the large HOMO−LUMO gaps of about 5.80 eV at the DFT level and the bond dissociation energies of more than 5.60 eV at the DFT/B3LYP level, indicating that these cluster dications are highly stable. The second lowest-energy isomers stabilized by an approximately parallel alignment of one set of O-M-O group and one set of N-M-N group are found to be close to the lowest-energy isomers in energy. The barrier between the two isomers of G2M2 2+ cluster ions is significantly large, also showing that these lowest-energy isomers are very stable.
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影响因子：
62.1
作者：
Liu, Juewen;Cao, Zehui;Lu, Yi
通讯作者：
Lu, Yi
DOI：
10.1039/p29930000799
发表时间：
1993-05-01
期刊：
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
影响因子：
--
作者：
KLAMT, A;SCHUURMANN, G
通讯作者：
SCHUURMANN, G
含有超重元素的 18 电子系统：Sg@Au-12 的理论研究
影响因子：
4.6
作者：
Cao, Guo-Jin;Schwarz, W. H. Eugen;Li, Jun
通讯作者：
Li, Jun
影响因子：
4.3
作者：
Mei, Hui;Ingale, Sachin A.;Seela, Frank
通讯作者：
Seela, Frank
影响因子：
4.4
作者：
BECKE, AD
通讯作者：
BECKE, AD