2 Kirby A. Advances in Physical Organic Chemistry. New York: Academic, 1994
[2]
3 Müller-Dethlefs K, Hobza P. Noncovalent interactions: A challenge for experiment and theory. Chem Rev, 2000, 100: 143-168？？
[3]
7 Metrangolo P, Neukirch H, Pilati T, et al. Halogen bonding based recognition processes: A world parallel to hydrogen bonding. Acc ChemRes, 2005, 38: 386-395？？
[4]
9 Wang W Z, Zhang Y, Ji B M. On the difference of the properties between the blue-shifting halogen bond and the blue-shifting hydrogenbond. J Phys Chem A, 2010, 114: 7257-7260？？
[5]
10 Nguyen H L, Horton P N, Hursthouse M B, et al. Halogen bonding: A new interaction for liquid crystal formation. J Am Chem Soc, 2004,126: 16-17？？
[6]
11 Voth A R, Hays F A, Ho P S, Directing macromolecular conformation through halogen bonds. Proc Natl Acad Sci USA, 2007, 104:6188-6193
[7]
12 Metrangolo P, Meyer F, Pilati T, et al. Halogen bonding in supramolecular chemistry. Angew Chem Int Ed, 2008, 47: 6114-6127？？
[8]
13 Sarwar M G, Dragisic B, Salsberg L J, et al. Thermodynamics of halogen bonding in solution: Substituent, structural, and solvent effects.J Am Chem Soc, 2010, 132: 1646-1653？？
[9]
15 Hinds K, Legon A C. The geometry and intermolecular binding of HCN···BrCl probed by rotational spectroscopy. Chem Phys Lett, 1995,240: 467-473？？
[10]
16 Galabov B, Bobadova-Parvanova P. Molecular electrostatic potential as reactivity index in hydrogen bond formation: An HF/6-31+G(d)study of hydrogen-bonded (HCN)n clusters, n = 2, 3, 4, 5, 6, 7. J Mol Struct, 2000, 550-551: 93-98
[11]
17 Rivelino R, Canuto S. An ab initio study of the hydrogen-bonded H2O:HCN and HCN:H2O isomers. Chem Phys Lett, 2000, 322:207-212？？
[12]
18 Li Q Z, Hu T, An X L, et al. Theoretical study of the interplay between lithium bond and hydrogen bond in complexes involved with HLiand HCN. Chem Phys Chem, 2009, 10: 3310-3315？？
[13]
19 Legon A C. Prereactive complexes of dihalogens XY with lewis bases B in the gas ghase: A systematic case for the halogen analogueB···XY of the hydrogen bond B···HX. Angew Chem Int Ed, 1999, 38: 2686-2714？？
[14]
20 Riley K E, Murray J S, Politzer P, et al. Br···O complexes as probes of factors affecting halogen bonding: Interactions of bromobenzenesand bromopyrimidines with acetone. J Chem Theory Comput, 2009, 5: 155-163？？
[15]
21 An X L, Jing B, Li Q Z. Novel halogen-bonded complexes H3NBH3···XY(XY=ClF, ClCl, BrF, BrCl and BrBr): Partially covalent character.J Phys Chem A, 2010, 114: 6438-6443？？
[16]
22 Boys S F, Bernardi F. The calculations of small molecular interaction by the difference of separate total energies.Some procedures withreduced error. Mol Phys, 1970, 19: 553-566？？
[17]
26 Keith T A. AIMAll program. Version 10.07.01. 2010
[18]
27 Zheng S J, Cai X H, Meng L P. General topological analysis program. Bloomington: Quantum Chemistry Program Exchange Bulletin,1995, 15: 25
[19]
28 Baerends E J, Autschbach J, Bérces A, et al. ADF2008.01 program. Scientific Computing & Modelling, Theoretical Chemistry, VrijeUniversiteit, Amsterdam, The Netherlands, 2008
[20]
29 Koch U, Popelier P L A. Characterization of C-H···O hydrogen bonds on the basis of the charge density. J Phys Chem, 1995, 99:9747-9754？？
[21]
30 Grabowski S J, Ugalde J M. Bond paths show preferable interactions: Ab initio and QTAIM studies on the X-H···π hydrogen bond. J PhysChem A, 2010, 114: 7223-7229
[22]
33 Rozas I, Alkorta I, Elguero J. Behavior of ylides containing N, O, and C atoms as hydrogen bond acceptors. J Am Chem Soc, 2000, 122:11154-11161？？
[23]
34 Kitaura K, Morokuma K. A new energy decomposition scheme for molecular interactions within Hartree-Fock approximation. Int JQuantum Chem, 1976, 10: 325-340？？
[24]
35 Huang Z G, Yu L, Dai Y M. Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH3OH)n (n = 2-8) clusters. StructChem, 2010, 21: 565-572
[25]
36 Li Q Z, Dong X, Jing B, et al. A new unconventional halogen bond C-X···H-M between HCCX (X=Cl and Br) and HMH (M=Be and Mg):An ab initio study. J Comput Chem, 2010, 31: 1662-1669
[26]
1. Chein J C W. Polyacetylene: Chemistry, Physics and Material Science. New York: Academic, 1984
[27]
4 Jeffrey G A, Saenger W. Hydrogen Bonding in Biological Structures. Berlin: Springer, 1991
[28]
5 Metrangolo P, Resnati G. Halogen Bonding: Fundamentals and Applications of Structural Bonds. Berlin: Springer, 2007
[29]
6 Clark T, Hennemann M, Murray J S, et al. Halogen bonding: The σ-hole. J Mol Model, 2007, 13: 291-296？？
[30]
8 Aaker？y C B, Fasulo M, Schultheiss N, et al. Structural competition between hydrogen bonds and halogen bonds. J Am Chem Soc, 2007,129: 13772-13773？？
[31]
14 Desiraju G R, Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology. New York: Oxford University Press, 1999
[32]
23 Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03, Revision D.01. Pittsburgh: Gaussian, Inc, 2004
[33]
24 Bader R F W. Atoms in Molecules. A Quantum Theory. New York: Oxford University Press, 1990
[34]
25 Matta C F, Boyd R J. The Quantum Theory of Atoms in Molecules. New York: Wiley-VCH, 2007
[35]
31 Zeng Y L, Zhang X Y, Li X Y, et al. The role of molecular electrostatic potentials in the formation of halogen bond in furan···XY andthiophene···XY (X=Cl, Br; Y=F, Cl and Br) complexes. Chem Phys Chem, 2011, 12: 1080-1087？？
[36]
32 Bone R G A, Bader R F W. Identifying and analyzing intermolecular bonding interactions in van der Waals molecules. J Phys Chem, 1996,100: 10892-10911？？
