Citation:
WANG Shu-Jian, LI Ying, WU Di. Properties and Weak Directionality of the π-Lithium Bond in C2H4-nFn···LiH (n =0, 1, 2) Dimers[J]. Acta Physico-Chimica Sinica
doi:
10.3866/PKU.WHXB201208291
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Using the second-order Møller-Plesset perturbation method, the structures and π-lithium bonding properties of C2H4-nFn···LiH (n=0, 1, 2) dimers were analyzed. The results showed that F substitution led to π electron cloud deformation in the ethylene molecule, and subsequent changes (deviation, elongation, and bend) in the π-lithium bonds in C2H4-nFn···LiH. In contrast to the π-hydrogen bonds in the C2H4-nFn···LiH (n=0, 1, 2) systems, the π-lithium bonds in the C2H4-nFn···LiH dimers were obviously bent because of secondary hydrogen bond interactions, and they exhibited weak directivity. For the four C2H4-nFn···LiH dimers, the strength of the interaction was 33.85 kJ·mol-1 (C2H4-LiH)>27.32 kJ·mol-1 (C2H3F-LiH)>21.34 kJ·mol-1 (cis-C2H2F2-LiH)>20.25 kJ·mol-1 (g-C2H2F2-LiH) at the CCSD(T)/6-311++G(3df, 3pd) level. This indicates that the F substituent effect decreases the strength of the interaction between ethylene and LiH molecules.
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-
[1]
(1) Pauling, L. The Nature of the Chemical Bond; CornellUniversity Press: Ithaca, 1940.
-
[2]
(2) Scheiner, S. Hydrogen Bonding: a Theoretical Perspective;Oxford University Press: Oxford, 1997.
-
[3]
(3) Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253. doi: 10.1021/cr990050q
-
[4]
(4) Wang, H. Y.; Zeng, Y. L.; Zheng, S. J.; Meng, L. P. Acta Phys. -Chim. Sin. 2007, 23, 1131. [王海燕, 曾艳丽, 郑世钧,孟令鹏. 物理化学学报, 2007, 23, 1131.] doi: 10.3866/PKU.WHXB20070733
-
[5]
(5) Kong, X. L. Acta Phys. -Chim. Sin. 2012, 28, 303. [孔祥蕾.物理化学学报, 2012, 28, 303.] doi: 10.3866/PKU.WHXB201112013
-
[6]
(6) Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100,4145. doi: 10.1021/cr990051i
-
[7]
(7) Custelcean, R.; Jackson, J. E. Chem. Rev. 2001, 101, 1963. doi: 10.1021/cr000021b
-
[8]
(8) Wang, B. Q.; Li, Z. R.;Wu, D.; Hao, X. Y.; Li, R. J.; Sun, C. C.Chem. Phys. Lett. 2003, 375, 91. doi: 10.1016/S0009-2614(03)00822-4
-
[9]
(9) Meot-Ner, M. Chem. Rev. 2005, 105, 213. doi: 10.1021/cr9411785
-
[10]
(10) Zhao, G. J.; Han, K. L. Accounts Chem. Res. 2011, 45, 404.
-
[11]
(11) Zhao, G. J.; Liu, J. Y.; Zhou, L. C.; Han, K. L. J. Phys. Chem. B2007, 111, 8940. doi: 10.1021/jp0734530
-
[12]
(12) Zhao, G. J.; Han, K. L. Biophys. J. 2008, 94, 38. doi: 10.1529/biophysj.107.113738
-
[13]
(13) Sannigrahi, A. B.; Kar, T.; Niyogi, B. G.; Hobza, P.; Schleyer, P.v. R. Chem. Rev. 1990, 90, 1061. doi: 10.1021/cr00104a007
-
[14]
(14) Shi rin, D. N. Spectrochim. Acta 1959, 14, 198. doi: 10.1016/0371-1951(59)80229-0
-
[15]
(15) Kollman, P. A.; Liebman, J. F.; Allen, L. C. J. Am. Chem. Soc.1970, 92, 1142. doi: 10.1021/ja00708a007
-
[16]
(16) Ault, B. S.; Pimentel, G. C. J. Phys. Chem. 1975, 79, 621. doi: 10.1021/j100573a015
-
[17]
(17) Feng, Y.; Liu, L.;Wang, J. T.; Li, X. S.; Guo, Q. X. Chem. Commun. 2004, 88.
-
[18]
(18) Ammal, S. S. C.; Venuvanalingam, P. J. Chem. Phys. 1998, 109,9820. doi: 10.1063/1.477651
-
[19]
(19) Yuan, K.; Liu, Y.; Lü, L.; Zhu, Y.; Zhang, J.; Zhang, J. Chin. J. Chem. 2009, 27, 697. doi: 10.1002/cjoc.v27:4
-
[20]
(20) Li, Q. Z.;Wang, Y. F.; Li,W. Z.; Cheng, J. B.; ng, B. A.; Sun,J. Z. Phys. Chem. Chem. Phys. 2009, 11, 2402.
-
[21]
(21) Li, Y.;Wu, D.; Li, Z. R.; Chen,W.; Sun, C. C. J. Chem. Phys.2006, 125, 084317. doi: 10.1063/1.2339020
-
[22]
(22) Li, Q.;Wang, H.; Liu, Z.; Li,W.; Cheng, J.; ng, B.; Sun, J.J. Phys. Chem. A 2009, 113, 14156. doi: 10.1021/jp9063214
-
[23]
(23) Novoa, J. J.; Planas, M.; Rovira, M. C. Chem. Phys. Lett. 1996,251, 33. doi: 10.1016/0009-2614(96)00036-X
-
[24]
(24) Kollman, P. A. Chapter 3. Hydrogen Bonding andDonor-Acceptor Interactions. In Applications of Electronic Structure Theory; Schaefer, H. F., III. Ed.; Plenum Press: NewYork, 1977.
-
[25]
(25) Li, R. Y.; Li, Z. R.;Wu, D.; Li, Y.; Chen,W.; Sun, C. C.J. Chem. Phys. 2004, 121, 8775. doi: 10.1063/1.1799615
-
[26]
(26) Hobza, P.; Havlas, Z. Theor. Chem. Acc. 1998, 99, 372. doi: 10.1007/s002140050034
-
[27]
(27) Alkorta, I.; Elguero, J. J. Phys. Chem. A 1998, 103, 272.
-
[28]
(28) Glendening, E.; Reed, A.; Carpenter, J.;Weinhold, F. J. Comput. Chem. 2003, 19, 593.
-
[29]
(29) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision B.03; Gaussian Inc.:Wallingford, CT, 2003.
-
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