Are the structures of C2Sn- (5 <= n <= 8) clusters featured by two connected carbons or by two separated carbons?

作者：Zhang, Qin^*; Xiao, Hai-bo; Huang, Zhi-Yong

来源：Journal of Molecular Structure, 2011, 1000(1-3): 4-9.

DOI：10.1016/j.molstruc.2011.04.006

• C2Sn
• Ring strain
• Weak disulfide bond
• Structures and stabilities
• Theoretical calculations

Despite the bond energy of C-C is stronger than that of C-S by 65 kJ/mol, the structure of C2Sn- (5 <= n <= 8) clusters with two connected carbons on the ring (I) are revealed to be less stable than the structure with two separated carbons on the ring (VI) at B3LYP level. This can be rationalized by that the energy benefit from C-C bond is less than that loss caused by ring strain arising from this bond in the structure I. Besides release of ring strain, the formation of weak S center dot center dot center dot S bond and negative charge's delocalization are also revealed to be related to the stability of the ground-state structure VI.

• 出版日期2011-8-10
• 单位集美大学