Synergistic and Diminutive Effects between Regium and Aerogen Bonds |
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| Authors: | Dr Ruijing Wang Zheng Wang Xuefang Yu Qingzhong Li |
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| Institution: | Laboratory of Theoretical and Computational Chemistry, and School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 China |
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| Abstract: | The aerogen bond is formed in complexes of HCN?XeF2O and C2H4?XeF2O. The lone pair on the N atom of HCN is a better electron donor in the aerogen bond than the π electron on the C=C bond of C2H4. The coinage substitution strengthens the aerogen bond in MCN?XeF2O (M=Cu, Ag, and Au) and its enhancing effect becomes larger in the Au<Cu<Ag pattern. The aerogen bond is further enhanced by the regium bond in C2H2?MCN?XeF2O and C2H4?MCN?XeF2O, but is weakened by the regium bond in MCN?C2H4?XeF2O and C2(CN)4?MCN?XeF2O. Simultaneously, the regium bond is also strengthened or weakened in these triads. The synergistic and diminutive effects between regium and aerogen bonds have been explained by means of charge transfer and electrostatic potentials. |
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| Keywords: | aerogen bond cooperativity natural bond orbital donor-acceptor systems regium bond |
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