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Journal of Molecular Modeling

Volumn 17, Issue 11, 2011, Pages 2817-2823

The cooperativity between hydrogen and halogen bond in the XY•••HNC•••XY (X, y = F, Cl, Br) complexes

(3) Zhao, Qiang a Feng, Dacheng a Hao, Jingcheng a

a SHANDONG UNIVERSITY (China)

Author keywords

Bond enhancement; Cooperativity; Dipole enhancement; Frequency shift; Halogen bond; Hydrogen bond

Indexed keywords

DIMER; HALOGEN; HYDROGEN;

ARTICLE; CHEMICAL BINDING; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; DIPOLE; HALOGEN BOND; HYDROGEN BOND; PRIORITY JOURNAL; VIBRATION;

BROMINE; CHLORINE; FLUORINE; HALOGENS; HYDROGEN; HYDROGEN BONDING; MODELS, MOLECULAR;

EID: 80255127460 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-011-0974-y Document Type: Article

Times cited : (47)

References (40)

1
- 0038078830
- State of the art and challenges of the ab initio theory of intermolecular interactions
- DOI 10.1021/cr990048z
- G Chalasinski MM Szczesniak 2000 Chem Rev 100 4227 4252 10.1021/cr990048z 1:CAS:528:DC%2BD3cXnt1Slurk%3D (Pubitemid 32067768)
- (2000) Chemical Reviews , vol.100 , Issue.11 , pp. 4227-4252
- Chalasinski, G.¹ Szczesniak, M.M.²

2
- 57349142513
- 10.1002/anie.200702075 1:CAS:528:DC%2BD1cXhsVCgtLbN
- RW Saalfrank H Maid A Scheurer 2008 Angew Chem Int Ed 47 8794 8824 10.1002/anie.200702075 1:CAS:528:DC%2BD1cXhsVCgtLbN
- (2008) Angew Chem Int Ed , vol.47 , pp. 8794-8824
- Saalfrank, R.W.¹ Maid, H.² Scheurer, A.³

3
- 0032386461
- 10.1039/a827163z 1:CAS:528:DyaK1cXhs1aju70%3D
- I Alkorta I Rozas J Elguero 1998 Chem Soc Rev 27 163 170 10.1039/a827163z 1:CAS:528:DyaK1cXhs1aju70%3D
- (1998) Chem Soc Rev , vol.27 , pp. 163-170
- Alkorta, I.¹ Rozas, I.² Elguero, J.³

4
- 0034318607
- Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes
- DOI 10.1021/cr990046e
- PES Wormer A van der Avoird 2000 Chem Rev 100 4109 4143 10.1021/cr990046e 1:CAS:528:DC%2BD3cXntVWhsrw%3D (Pubitemid 32067771)
- (2000) Chemical Reviews , vol.100 , Issue.11 , pp. 4109-4143
- Wormer, P.E.S.¹ Van Der Avoird, A.²

5
- 84890241930
- S. Grabowski (eds). Springer Berlin
- Grabowski S (ed) (2006) Hydrogen bonding: new insights. Springer, Berlin
- (2006) Hydrogen Bonding: New Insights

6
- 49649098999
- 10.1126/science.1162215 1:CAS:528:DC%2BD1cXhtVamsL7J
- P Metrangolo G Resnati 2008 Science 321 918 919 10.1126/science.1162215 1:CAS:528:DC%2BD1cXhtVamsL7J
- (2008) Science , vol.321 , pp. 918-919
- Metrangolo, P.¹ Resnati, G.²

7
- 20444479110
- Halogen bonding based recognition processes: A world parallel to hydrogen bonding
- DOI 10.1021/ar0400995
- P Metrangolo H Neukirch T Pilati G Resnati 2005 Acc Chem Res 38 386 395 10.1021/ar0400995 1:CAS:528:DC%2BD2MXitlSitbY%3D (Pubitemid 40816650)
- (2005) Accounts of Chemical Research , vol.38 , Issue.5 , pp. 386-395
- Metrangolo, P.¹ Neukirch, H.² Pilati, T.³ Resnati, G.⁴

8
- 10044239249
- Halogen bonds in biological molecules
- DOI 10.1073/pnas.0407607101
- P Auffinger FA Hays E Westhof PS Ho 2004 Proc Natl Acad Sci USA 101 16789 16794 10.1073/pnas.0407607101 1:CAS:528:DC%2BD2cXhtFansr3P (Pubitemid 39601317)
- (2004) Proceedings of the National Academy of Sciences of the United States of America , vol.101 , Issue.48 , pp. 16789-16794
- Auffinger, P.¹ Hays, F.A.² Westhof, E.³ Ho, P.S.⁴

9
- 65649095907
- 10.1021/jm9000133 1:CAS:528:DC%2BD1MXkt1Omu7Y%3D
- YX Lu T Shi Y Wang HY Yang XH Yan XM Luo HL Jiang WL Zhu 2009 J Med Chem 52 2854 2862 10.1021/jm9000133 1:CAS:528:DC%2BD1MXkt1Omu7Y%3D
- (2009) J Med Chem , vol.52 , pp. 2854-2862
- Lu, Y.X.¹ Shi, T.² Wang, Y.³ Yang, H.Y.⁴ Yan, X.H.⁵ Luo, X.M.⁶ Jiang, H.L.⁷ Zhu, W.L.⁸

10
- 33846676142
- Halogen bonding: The σ-hole: Proceedings of "Modeling interactions in biomolecules II", Prague, September 5th-9th, 2005
- DOI 10.1007/s00894-006-0130-2, Special Issue
- T Clark M Hennemann JS Murray P Politzer 2007 J Mol Model 13 291 296 10.1007/s00894-006-0130-2 1:CAS:528:DC%2BD2sXisFantL8%3D (Pubitemid 46189158)
- (2007) Journal of Molecular Modeling , vol.13 , Issue.2 , pp. 291-296
- Clark, T.¹ Hennemann, M.² Murray, J.S.³ Politzer, P.⁴

11
- 33846687108
- An overview of halogen bonding
- DOI 10.1007/s00894-006-0154-7, Special Issue
- P Politzer P Lane MC Concha Y Ma JS Murray 2007 J Mol Model 13 305 311 10.1007/s00894-006-0154-7 1:CAS:528:DC%2BD2sXisFantL0%3D (Pubitemid 46189160)
- (2007) Journal of Molecular Modeling , vol.13 , Issue.2 , pp. 305-311
- Politzer, P.¹ Lane, P.² Concha, M.C.³ Ma, Y.⁴ Murray, J.S.⁵

12
- 77954593406
- 10.1039/c004189k 1:CAS:528:DC%2BC3cXosFaqtrg%3D
- P Politzer JS Murray T Clark 2010 Phys Chem Chem Phys 12 7748 7757 10.1039/c004189k 1:CAS:528:DC%2BC3cXosFaqtrg%3D
- (2010) Phys Chem Chem Phys , vol.12 , pp. 7748-7757
- Politzer, P.¹ Murray, J.S.² Clark, T.³

13
- 77954591380
- 10.1002/qua.22787 1:CAS:528:DC%2BC3cXhsVSqsb7M
- ZP Shields JS Murray P Politzer 2010 Int J Quantum Chem 110 2823 2832 10.1002/qua.22787 1:CAS:528:DC%2BC3cXhsVSqsb7M
- (2010) Int J Quantum Chem , vol.110 , pp. 2823-2832
- Shields, Z.P.¹ Murray, J.S.² Politzer, P.³

14
- 73149108003
- 10.1016/j.cplett.2009.12.012 1:CAS:528:DC%2BC3cXjslOg
- D Vijay GN Sastry 2010 Chem Phys Lett 485 235 242 10.1016/j.cplett.2009. 12.012 1:CAS:528:DC%2BC3cXjslOg
- (2010) Chem Phys Lett , vol.485 , pp. 235-242
- Vijay, D.¹ Sastry, G.N.²

15
- 47049109299
- 10.1021/jp711956u 1:CAS:528:DC%2BD1cXjtVShtL0%3D
- RD Parra J Ohlssen 2008 J Phys Chem A 112 3492 3498 10.1021/jp711956u 1:CAS:528:DC%2BD1cXjtVShtL0%3D
- (2008) J Phys Chem A , vol.112 , pp. 3492-3498
- Parra, R.D.¹ Ohlssen, J.²

16
- 34147213661
- 10.1021/ar068174u
- M Egi S Sarkhel 2007 Acc Chem Res 40 197 205 10.1021/ar068174u
- (2007) Acc Chem Res , vol.40 , pp. 197-205
- Egi, M.¹ Sarkhel, S.²

17
- 49149101305
- 10.1021/jp803682z 1:CAS:528:DC%2BD1cXnvFSrtbc%3D
- I Alkorta F Blanco J Elguero 2008 J Phys Chem A 112 6753 6759 10.1021/jp803682z 1:CAS:528:DC%2BD1cXnvFSrtbc%3D
- (2008) J Phys Chem A , vol.112 , pp. 6753-6759
- Alkorta, I.¹ Blanco, F.² Elguero, J.³

18
- 34347385022
- Halogen bonding and the design of new materials: Organic bromides, chlorides and perhaps even fluorides as donors
- DOI 10.1007/s00894-007-0176-9, International conference and workshop: Modeling and Design of Molecular Materials, 10-15 September 2006, Wrocklaw, Poland
- P Politzer JS Murray MC Concha 2007 J Mol Model 13 643 650 10.1007/s00894-007-0176-9 1:CAS:528:DC%2BD2sXhtlequr%2FJ (Pubitemid 47023388)
- (2007) Journal of Molecular Modeling , vol.13 , Issue.6-7 , pp. 643-650
- Politzer, P.¹ Murray, J.S.² Concha, M.C.³

19
- 65249117466
- 10.1021/ct800444e 1:CAS:528:DC%2BD1MXjsFyktLY%3D
- I Alkorta F Blanco J Elguero C Estarellas A Frontera D Quinonero PM Deya 2009 J Chem Theor Comput 5 1186 1194 10.1021/ct800444e 1:CAS:528: DC%2BD1MXjsFyktLY%3D
- (2009) J Chem Theor Comput , vol.5 , pp. 1186-1194
- Alkorta, I.¹ Blanco, F.² Elguero, J.³ Estarellas, C.⁴ Frontera, A.⁵ Quinonero, D.⁶ Deya, P.M.⁷

20
- 34147184148
- MP2 study of cooperative effects between cation-π, anion-π and π-π interactions
- DOI 10.1039/b612848c
- A Frontera D Quinonero A Costa P Ballester PM Deya 2007 New J Chem 31 556 560 10.1039/b612848c 1:CAS:528:DC%2BD2sXjvVarsr8%3D (Pubitemid 46558010)
- (2007) New Journal of Chemistry , vol.31 , Issue.4 , pp. 556-560
- Frontera, A.¹ Quinonero, D.² Costa, A.³ Ballester, P.⁴ Deya, P.M.⁵

21
- 63849084722
- 10.1021/jp811345e 1:CAS:528:DC%2BD1MXivVeisbY%3D
- C Estarellas A Frontera D Quinonero I Alkorta PM Deya J Elguero 2009 J Phys Chem A 113 3266 3273 10.1021/jp811345e 1:CAS:528:DC%2BD1MXivVeisbY%3D
- (2009) J Phys Chem A , vol.113 , pp. 3266-3273
- Estarellas, C.¹ Frontera, A.² Quinonero, D.³ Alkorta, I.⁴ Deya, P.M.⁵ Elguero, J.⁶

22
- 77951623156
- 10.1007/s00214-009-0690-1 1:CAS:528:DC%2BC3cXkvFeqtrs%3D
- I Alkorta F Blanco PM Deya J Elguero C Estarellas A Frontera D Quinonero 2010 Theor Chem Acc 126 1 14 10.1007/s00214-009-0690-1 1:CAS:528: DC%2BC3cXkvFeqtrs%3D
- (2010) Theor Chem Acc , vol.126 , pp. 1-14
- Alkorta, I.¹ Blanco, F.² Deya, P.M.³ Elguero, J.⁴ Estarellas, C.⁵ Frontera, A.⁶ Quinonero, D.⁷

23
- 43949138310
- 10.1142/S0219633608003563 1:CAS:528:DC%2BD1cXit1Wjtbo%3D
- T Lankau YC Wu JW Zou CH Yu 2008 J Theor Comp Chem 7 13 35 10.1142/S0219633608003563 1:CAS:528:DC%2BD1cXit1Wjtbo%3D
- (2008) J Theor Comp Chem , vol.7 , pp. 13-35
- Lankau, T.¹ Wu, Y.C.² Zou, J.W.³ Yu, C.H.⁴

24
- 25844464824
- 1:CAS:528:DC%2BD2MXltlOqsbs%3D
- BK Saha A Nangia M Jaskolski 2005 Cryst Eng Comm 7 355 358 1:CAS:528:DC%2BD2MXltlOqsbs%3D
- (2005) Cryst Eng Comm , vol.7 , pp. 355-358
- Saha, B.K.¹ Nangia, A.² Jaskolski, M.³

25
- 63849273999
- Cabot R, Hunter CA (2009) Chem Commun 2005-2007
- (2009) Chem Commun , pp. 2005-2007
- Cabot, R.¹ Hunter, C.A.²

26
- 67849128457
- 10.1038/nchem.112 1:CAS:528:DC%2BD1MXktlSlsb4%3D
- AR Voth P Khuu K Oishi PS Ho 2009 Nat Chem 1 74 79 10.1038/nchem.112 1:CAS:528:DC%2BD1MXktlSlsb4%3D
- (2009) Nat Chem , vol.1 , pp. 74-79
- Voth, A.R.¹ Khuu, P.² Oishi, K.³ Ho, P.S.⁴

27
- 35348945340
- σ-Hole bonding and hydrogen bonding: Competitive interactions
- DOI 10.1002/qua.21419
- P Politzer JS Murray P Lane 2007 Int J Quantum Chem 107 3046 3052 10.1002/qua.21419 1:CAS:528:DC%2BD2sXht1Kms7nF (Pubitemid 47607215)
- (2007) International Journal of Quantum Chemistry , vol.107 , Issue.15 , pp. 3046-3052
- Politzer, P.¹ Murray, J.S.² Lane, P.³

28
- 0032393895
- Isocyanides as hydrogen bond acceptors
- DOI 10.1007/s002140050313
- I Alkorta I Rozas J Elguero 1998 Theor Chem Acc 99 116 123 10.1007/s002140050313 1:CAS:528:DyaK1cXivFertrw%3D (Pubitemid 128062127)
- (1998) Theoretical Chemistry Accounts , vol.99 , Issue.2 , pp. 116-123
- Alkorta, I.¹ Rozas, I.² Elguero, J.³

29
- 58849154002
- 10.1016/j.theochem.2008.11.006 1:CAS:528:DC%2BD1MXht1Giu78%3D
- QZ Li ZB Liu JB Cheng WZ Li BA Gong JZ Sun 2009 J Mol Struct THEOCHEM 896 112 115 10.1016/j.theochem.2008.11.006 1:CAS:528:DC%2BD1MXht1Giu78%3D
- (2009) J Mol Struct THEOCHEM , vol.896 , pp. 112-115
- Li, Q.Z.¹ Liu, Z.B.² Cheng, J.B.³ Li, W.Z.⁴ Gong, B.A.⁵ Sun, J.Z.⁶

30
- 42449154738
- Cooperativity between two types of hydrogen bond in H3 C-HCN-HCN and H3 C-HNC-HNC complexes
- DOI 10.1063/1.2898499
- QZ Li XL An F Luan WZ Li BA Gong JB Cheng JZ Sun 2008 J Chem Phys 128 154102 154107 10.1063/1.2898499 (Pubitemid 351574605)
- (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154102
- Li, Q.¹ An, X.² Luan, F.³ Li, W.⁴ Gong, B.⁵ Cheng, J.⁶ Sun, J.⁷

31
- 77957962901
- 10.1007/s00214-009-0716-8 1:CAS:528:DC%2BC3cXht1Grs7rL
- BA Gong B Jing QZ Li ZB Liu WZ Li JB Cheng QC Zheng JZ Sun 2010 Theor Chem Acc 127 303 309 10.1007/s00214-009-0716-8 1:CAS:528:DC%2BC3cXht1Grs7rL
- (2010) Theor Chem Acc , vol.127 , pp. 303-309
- Gong, B.A.¹ Jing, B.² Li, Q.Z.³ Liu, Z.B.⁴ Li, W.Z.⁵ Cheng, J.B.⁶ Zheng, Q.C.⁷ Sun, J.Z.⁸

32
- 0004157499
- Oxford University Press New York
- Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, New York
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

33
- 77950022113
- 10.1016/j.cplett.2010.02.079 1:CAS:528:DC%2BC3cXkt1Kgtbk%3D
- I Alkorta J Elguero JE Del Bene 2010 Chem Phys Lett 489 159 163 10.1016/j.cplett.2010.02.079 1:CAS:528:DC%2BC3cXkt1Kgtbk%3D
- (2010) Chem Phys Lett , vol.489 , pp. 159-163
- Alkorta, I.¹ Elguero, J.² Del Bene, J.E.³

34
- 0038626673
- Rev B.03. Gaussian Inc, Pittsburgh, PA
- Frisch MJ et al. (2004) Gaussian 03, Rev B.03. Gaussian Inc, Pittsburgh, PA
- (2004) Gaussian 03
- Frisch, M.J.¹

35
- 79952121491
- Keith TA (2010) AIMAll Version 10.05.04, http://aim.tkgristmill.com/
- (2010) AIMAll Version 10.05.04
- Keith, T.A.¹

36
- 78650094729
- 10.1021/jp110295n
- JE Del Bene I Alkorta J Elguero 2010 J Phys Chem A 114 12958 12962 10.1021/jp110295n
- (2010) J Phys Chem A , vol.114 , pp. 12958-12962
- Del Bene, J.E.¹ Alkorta, I.² Elguero, J.³

37
- 77955597652
- 10.1021/jp105220w
- JE Del Bene I Alkorta J Elguero 2010 J Phys Chem A 114 8463 8473 10.1021/jp105220w
- (2010) J Phys Chem A , vol.114 , pp. 8463-8473
- Del Bene, J.E.¹ Alkorta, I.² Elguero, J.³

38
- 0000938012
- 10.1021/jp9805048 1:CAS:528:DyaK1cXhtVegtLY%3D
- PLA Popelier 1998 J Phys Chem A 102 1873 1878 10.1021/jp9805048 1:CAS:528:DyaK1cXhtVegtLY%3D
- (1998) J Phys Chem A , vol.102 , pp. 1873-1878
- Popelier, P.L.A.¹

39
- 1842426935
- 10.1021/jp036769q 1:CAS:528:DC%2BD2cXhtFagtb4%3D
- WZ Wang NB Wong WX Zheng AM Tian 2004 J Phys Chem A 108 1799 1805 10.1021/jp036769q 1:CAS:528:DC%2BD2cXhtFagtb4%3D
- (2004) J Phys Chem A , vol.108 , pp. 1799-1805
- Wang, W.Z.¹ Wong, N.B.² Zheng, W.X.³ Tian, A.M.⁴

40
- 77149150315
- 10.1002/chem.200901628 1:CAS:528:DC%2BC3cXitF2qtbs%3D
- I Mata I Alkorta E Molins E Espinosa 2010 Chem Euro J 16 2442 2452 10.1002/chem.200901628 1:CAS:528:DC%2BC3cXitF2qtbs%3D
- (2010) Chem Euro J , vol.16 , pp. 2442-2452
- Mata, I.¹ Alkorta, I.² Molins, E.³ Espinosa, E.⁴

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