Electronic Supplementary Data
Theoretical studies on H–M∙∙∙π (M=H, Li, Na, K) interactions involving
the π-electron donors, C 2 H 2 , C 2 H 4 and C 6 H 6
Jiang-Bo Xie a,*, Qiao-Ling Li a, Wen-Jing Shib, Fu-de Renc & Hui Songc
a
College of Materials Science and Engineering, North University of China, Taiyuan 030051, China
Email: [email protected]
b
The Third Hospital of Shanxi Medical University, Taiyuan 030053, China
c
College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China
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Contents
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Fig. S1 - The optimized structure of HH∙∙∙C 2 H 4 .
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Fig. S2 - The structure of HLi∙∙∙C 2 H 2 .
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Fig. S3 - The optimized geometries and AIM results of HK∙∙∙C 2 H 2.
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1
HH∙∙∙C 2 H 4 (C 2V , C s or C 1 , Nimag=1)
The optimized structure of HH∙∙∙C 2 H 4 . “Nimag=1” is found in the “output files” from Gaussian 03 for the C 2V , C s or C 1
structures at the B3LYP/6-311++G(3df,2p), MP2(full)/6-311++G(3df,2p) and M06-2X/6-311++G(3df,2p) levels of theory.
Fig. S1 - The optimized structure of HH∙∙∙C 2 H 4 .
HLi∙∙∙C 2 H 2 (C 2V , Nimag=1)
HLi∙∙∙C 2 H 2 (C s or C 1 )
The structure of HLi∙∙∙C 2 H 2 . “Error termination request processed by link 9999” is found in the “output files” from Gaussian
03 for the C s or C 1 structures at the B3LYP/6-311++G(3df,2p), MP2(full)/6-311++G(3df,2p) and M06-2X/6-311++G(3df,2p)
levels of theory.
Fig. S2 - The structure of HLi∙∙∙C 2 H 2 .
complex
E int. (B3LYP)
E int. (MP2(full))
HK∙∙∙C 2 H 2 –24.29(–24.25) –29.14(–25.11)
E int. (M06-2X)
–33.28(–27.52)
HK∙∙∙C 2 H 2 (C s , Nimag=0)
The optimized geometries and AIM results of HK∙∙∙C 2 H 2 at the MP2(full)/6-311++G(3df,2p) level. R H-K = 2.281Ǻ; ρ BCP(H-K)
= 0.0285; ∇2ρ BCP(H-K) = 0.0780. The intermolecular interaction is –24.29 and –29.14 kJ (–24.25).
Fig. S3 - The optimized geometries and AIM results of HK∙∙∙C 2 H 2 .
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