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Molecular Physics

Volumn 109, Issue 20, 2011, Pages 2451-2460

Characteristics and nature of halogen bonds in linear clusters of NCX (X=Cl, and Br): An ab initio, NBO and QTAIM study

(2) Esrafili, Mehdi D a Hadipour, Nasser L b

a UNIVERSITY OF MARAGHEH (Iran)

b TARBIAT MODARES UNIVERSITY (Iran)

Author keywords

cooperative effects; EDA; halogen bond; NBO; QTAIM

Indexed keywords

COOPERATIVE EFFECTS; EDA; HALOGEN BOND; NBO; QTAIM;

BINDING ENERGY; CHARGE TRANSFER; CHLORINE; CHLORINE COMPOUNDS; QUANTUM THEORY;

BROMINE;

EID: 84856907500 PISSN: 00268976 EISSN: 13623028 Source Type: Journal
DOI: 10.1080/00268976.2011.620026 Document Type: Article

Times cited : (73)

References (56)

1
- 0003840283
- Oxford University Press, New York
- S. Scheiner, Hydrogen Bonding: A Theoretical Perspective (Oxford University Press, New York, 1997).
- (1997) Hydrogen Bonding: A Theoretical Perspective
- Scheiner, S.¹

2
- 0035907730
- P. Metrangolo and G. Resnati, Chem. Eur. J. 7, 2511 (2001).
- (2001) Chem. Eur. J. , vol.7 , pp. 2511
- Metrangolo, P.¹ Resnati, G.²

3
- 33846687108
- P. Politzer, P. Lane, M.C. Concha, Y. Ma and J.S. Murray, J. Mol. Model. 13, 305 (2007).
- (2007) J. Mol. Model. , vol.13 , pp. 305
- Politzer, P.¹ Lane, P.² Concha, M.C.³ Ma, Y.⁴ Murray, J.S.⁵

4
- 77955384163
- Z. Zhou, H. Liu, X. Huang, Q. Li and C. Sun, Mol. Phys. 108, 2021 (2010).
- (2010) Mol. Phys. , vol.108 , pp. 2021
- Zhou, Z.¹ Liu, H.² Huang, X.³ Li, Q.⁴ Sun, C.⁵

5
- 47149109408
- K.E. Riley and P. Hobza, J. Chem. Theory Comput. 4, 232 (2008).
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 232
- Riley, K.E.¹ Hobza, P.²

6
- 52149120967
- A. Gavezzottia, Mol. Phys. 106, 1473 (2008).
- (2008) Mol. Phys. , vol.106 , pp. 1473
- Gavezzottia, A.¹

7
- 28144445329
- D.M. Himmel, K. Das, A.D. Clark, S.H. Hughes, A. Benjahad, S. Oumouch, J. Guillemont, S. Coupa, A. Poncelet, I. Csoka, C. Meyer, K. Andries, C.H. Nguyen, D.S. Grierson and E. Arnold, J. Med. Chem. 48, 7582 (2005).
- (2005) J. Med. Chem. , vol.48 , pp. 7582
- Himmel, D.M.¹ Das, K.² Clark, A.D.³ Hughes, S.H.⁴ Benjahad, A.⁵ Oumouch, S.⁶ Guillemont, J.⁷ Coupa, S.⁸ Poncelet, A.⁹ Csoka, I.¹⁰ Meyer, C.¹¹ Andries, K.¹² Nguyen, C.H.¹³ Grierson, D.S.¹⁴ Arnold, E.¹⁵

8
- 0037168074
- M.L. Lopez-Rodriguez, M. Murcia, B. Benhamu, A. Viso, M. Campillo and L. Pardo, J. Med. Chem. 45, 4806 (2002).
- (2002) J. Med. Chem. , vol.45 , pp. 4806
- Lopez-Rodriguez, M.L.¹ Murcia, M.² Benhamu, B.³ Viso, A.⁴ Campillo, M.⁵ Pardo, L.⁶

9
- 20444479110
- P. Metrangolo, H. Neukirch, T. Pilati and G. Resnati, Acct. Chem. Res. 38, 386 (2005).
- (2005) Acct. Chem. Res. , vol.38 , pp. 386
- Metrangolo, P.¹ Neukirch, H.² Pilati, T.³ Resnati, G.⁴

10
- 49649098999
- P. Metrangolo and G. Resnati, Science 321, 918 (2008).
- (2008) Science , vol.321 , pp. 918
- Metrangolo, P.¹ Resnati, G.²

11
- 34249112890
- D. Chopra, V. Thiruvenkatam, S.G. Manjunath and T.N.G. Row, Cryst. Growth Des. 7, 868 (2007).
- (2007) Cryst. Growth Des. , vol.7 , pp. 868
- Chopra, D.¹ Thiruvenkatam, V.² Manjunath, S.G.³ Row, T.N.G.⁴

12
- 10044239249
- P. Auffinger, F.A. Hays, E. Westhof and P.S. Ho, Proc. Natl. Acad. Sci. USA 101, 16789 (2004).
- (2004) Proc. Natl. Acad. Sci. USA , vol.101 , pp. 16789
- Auffinger, P.¹ Hays, F.A.² Westhof, E.³ Ho, P.S.⁴

13
- 33846687108
- P. Politzer, P. Lane, M.C. Concha, Y.G. Ma and J.S. Murray, J. Mol. Model. 13, 305 (2007).
- (2007) J. Mol. Model. , vol.13 , pp. 305
- Politzer, P.¹ Lane, P.² Concha, M.C.³ Ma, Y.G.⁴ Murray, J.S.⁵

14
- 33846676142
- T. Clark, M. Hennemann, J.S. Murray and P. Politzer, J. Mol. Model. 13, 291 (2007).
- (2007) J. Mol. Model. , vol.13 , pp. 291
- Clark, T.¹ Hennemann, M.² Murray, J.S.³ Politzer, P.⁴

15
- 0030567353
- J.P.M. Lommerse, A.J. Stone, R. Taylor and F.H. Allen, J. Am. Chem. Soc. 118, 3108 (1996).
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 3108
- Lommerse, J.P.M.¹ Stone, A.J.² Taylor, R.³ Allen, F.H.⁴

16
- 61449098598
- K.E. Riley, J.S. Murray, P. Politzer, M.C. Concha and P. Hobza, J. Chem. Theory Comput. 5, 155 (2009).
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 155
- Riley, K.E.¹ Murray, J.S.² Politzer, P.³ Concha, M.C.⁴ Hobza, P.⁵

17
- 4344568670
- S. Berski, Z. Ciunik, K. Drabent, Z. Latajka and J. Panek, J. Phys. Chem. B 108, 12327 (2004).
- (2004) J. Phys. Chem. B , vol.108 , pp. 12327
- Berski, S.¹ Ciunik, Z.² Drabent, K.³ Latajka, Z.⁴ Panek, J.⁵

18
- 0037419189
- R. Bianchi, A. Forni and T. Pilati, Chem. Eur. J. 9, 1631 (2003).
- (2003) Chem. Eur. J. , vol.9 , pp. 1631
- Bianchi, R.¹ Forni, A.² Pilati, T.³

19
- 84893169025
- M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis and J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.J.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

20
- 4243553426
- A.D. Becke, Phys. Rev. A 38, 3098 (1988).
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

21
- 0345491105
- C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37, 785 (1988).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

22
- 43049141516
- Y. Zhao and D.G. Truhlar, Theor. Chem. Acc. 120, 215 (2008).
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

23
- 0041684229
- R. Hobza and R. Zahradnik, Chem. Rev. 88, 871 (1988).
- (1988) Chem. Rev. , vol.88 , pp. 871
- Hobza, R.¹ Zahradnik, R.²

24
- 84890021933
- S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.F.¹ Bernardi, F.²

25
- 0001037364
- J. Emsley, O.P.A. Hoyte and R.E. Overill, J. Am. Chem. Soc. 100, 3303 (1978).
- (1978) J. Am. Chem. Soc. , vol.100 , pp. 3303
- Emsley, J.¹ Hoyte, O.P.A.² Overill, R.E.³

26
- 79957599335
- K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 55, 1236 (1976).
- (1976) Int. J. Quantum Chem. , vol.55 , pp. 1236
- Kitaura, K.¹ Morokuma, K.²

27
- 0011083499
- A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88, 899 (1988).
- (1988) Chem. Rev. , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

28
- 0002928871
- R.F.W. Bader, Acct. Chem. Res. 18, 9 (1985).
- (1985) Acct. Chem. Res. , vol.18 , pp. 9
- Bader, R.F.W.¹

29
- 0035871851
- F. Biegler-Konig, J. Schonbohm and D. Bayles, J. Comput. Chem. 22, 545 (2001).
- (2001) J. Comput. Chem. , vol.22 , pp. 545
- Biegler-Konig, F.¹ Schonbohm, J.² Bayles, D.³

30
- 4244087081
- R.B. Heiart and C.B. Carpenter, Acta Cryst. 9, 889 (1956).
- (1956) Acta Cryst. , vol.9 , pp. 889
- Heiart, R.B.¹ Carpenter, C.B.²

31
- 22444448441
- O. Mó, M. Yánez, J.E. Del Bene, I. Alkorta and J. Elguero, Chem. Phys. Chem. 6, 1411 (2005).
- (2005) Chem. Phys. Chem. , vol.6 , pp. 1411
- Mó, O.¹ Yánez, M.² Del Bene, J.E.³ Alkorta, I.⁴ Elguero, J.⁵

32
- 53549106362
- M.D. Esrafili, H. Behzadi and N.L. Hadipour, Theor. Chem. Acct. 121, 135 (2008).
- (2008) Theor. Chem. Acct. , vol.121 , pp. 135
- Esrafili, M.D.¹ Behzadi, H.² Hadipour, N.L.³

33
- 79957625329
- M.D. Esrafili, J. Beheshtian and N.L. Hadipour, Int. J. Quantum Chem. 111, 3184 (2011).
- (2011) Int. J. Quantum Chem. , vol.111 , pp. 3184
- Esrafili, M.D.¹ Beheshtian, J.² Hadipour, N.L.³

34
- 33644760761
- H.-J. Song, H.-M. Xiao, H.-S. Dong and W. Zhu, J. Phys. Chem. A 110, 2225 (2006).
- (2006) J. Phys. Chem. A , vol.110 , pp. 2225
- Song, H.-J.¹ Xiao, H.-M.² Dong, H.-S.³ Zhu, W.⁴

35
- 7544224411
- T. Kar and S. Scheiner, J. Phys. Chem. A 108, 9161 (2004).
- (2004) J. Phys. Chem. A , vol.108 , pp. 9161
- Kar, T.¹ Scheiner, S.²

36
- 0038682661
- R. Wieczorek and J.J. Dannenberg, J. Am. Chem. Soc. 125, 8124 (2003).
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 8124
- Wieczorek, R.¹ Dannenberg, J.J.²

37
- 18344400486
- G. Valerio, G. Raos, S.V. Meille, P. Metrangolo and G. Resnati, J. Phys. Chem. A 104, 1617 (2000).
- (2000) J. Phys. Chem. A , vol.104 , pp. 1617
- Valerio, G.¹ Raos, G.² Meille, S.V.³ Metrangolo, P.⁴ Resnati, G.⁵

38
- 0037015737
- P. Romaniello and F. Lelj, J. Phys. Chem. A 106, 9114 (2002).
- (2002) J. Phys. Chem. A , vol.106 , pp. 9114
- Romaniello, P.¹ Lelj, F.²

39
- 4344568670
- S. Berski, Z. Ciunik, K. Drabent, Z. Latajka and J. Panek, J. Phys. Chem. B 108, 12327 (2004).
- (2004) J. Phys. Chem. B , vol.108 , pp. 12327
- Berski, S.¹ Ciunik, Z.² Drabent, K.³ Latajka, Z.⁴ Panek, J.⁵

40
- 33746353427
- S.J. Grabowski and E. Bilewicz, Chem. Phys. Lett. 427, 51 (2006).
- (2006) Chem. Phys. Lett. , vol.427 , pp. 51
- Grabowski, S.J.¹ Bilewicz, E.²

41
- 34347385022
- P. Politzer, J.S. Murray and M.C. Concha, J. Mol. Model. 13, 643 (2007).
- (2007) J. Mol. Model. , vol.13 , pp. 643
- Politzer, P.¹ Murray, J.S.² Concha, M.C.³

42
- 84856906797
- E.M. Cabaleiro-Lagoa and M.A. Ríos, J. Chem. Phys. 112, 21155 (2000).
- (2000) J. Chem. Phys. , vol.112 , pp. 21155
- Cabaleiro-Lagoa, E.M.¹ Ríos, M.A.²

43
- 23844534485
- Y. Zhao and D.G. Truhlar, J. Phys. Chem. A 109, 6624 (2005).
- (2005) J. Phys. Chem. A , vol.109 , pp. 6624
- Zhao, Y.¹ Truhlar, D.G.²

44
- 47249107330
- J.S. Murray, M.C. Concha, P. Lane, P. Hobza and P. Politzer, J. Mol. Model. 14, 699 (2008).
- (2008) J. Mol. Model. , vol.14 , pp. 699
- Murray, J.S.¹ Concha, M.C.² Lane, P.³ Hobza, P.⁴ Politzer, P.⁵

45
- 35048847943
- J. Wu, J. Zhang, Z. Wang and W. Cao, J. Chem. Theory Comput. 3, 95 (2007).
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 95
- Wu, J.¹ Zhang, J.² Wang, Z.³ Cao, W.⁴

46
- 37849187541
- R.L.T. Parreira, H. Valdés and S.E. Galembeck, Chem. Phys. 331, 96 (2006).
- (2006) Chem. Phys. , vol.331 , pp. 96
- Parreira, R.L.T.¹ Valdés, H.² Galembeck, S.E.³

47
- 0001375639
- A. Heßelmann and G. Jansen, J. Chem. Phys. 112, 6949 (2000).
- (2000) J. Chem. Phys. , vol.112 , pp. 6949
- Heßelmann, A.¹ Jansen, G.²

48
- 35748963867
- Y. Lu, J. Zou, Y. Wang, Y. Jiang and Q. Yu, J. Phys. Chem. A 111, 10781 (2007).
- (2007) J. Phys. Chem. A , vol.111 , pp. 10781
- Lu, Y.¹ Zou, J.² Wang, Y.³ Jiang, Y.⁴ Yu, Q.⁵

49
- 12044257628
- P. Gilli, V. Bertolasi, V. Ferretti and G. Gilli, J. Am. Chem. Soc. 116, 909 (1994).
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 909
- Gilli, P.¹ Bertolasi, V.² Ferretti, V.³ Gilli, G.⁴

50
- 33751250322
- S.J. Grabowski, W.A. Sokalski, E. Dyguda and J. Leszczyński, J. Phys. Chem. A 110, 6444 (2006).
- (2006) J. Phys. Chem. A , vol.110 , pp. 6444
- Grabowski, S.J.¹ Sokalski, W.A.² Dyguda, E.³ Leszczyński, J.⁴

51
- 0003438540
- 3rd edn (Cornell University Press, Ithaca, NY
- L. Pauling, The Nature of the Chemical Bond, 3rd edn (Cornell University Press, Ithaca, NY, 1960).
- (1960) The Nature of the Chemical Bond
- Pauling, L.¹

52
- 19944414664
- S.J. Grabowski, W.A. Sokalski and J. Leszczynski, J. Phys. Chem. A 109, 4331 (2005).
- (2005) J. Phys. Chem. A , vol.109 , pp. 4331
- Grabowski, S.J.¹ Sokalski, W.A.² Leszczynski, J.³

53
- 33745789660
- M. Ziólkowski, S.J. Grabowski and J. Leszczynski, J. Phys. Chem. A 110, 6514 (2006).
- (2006) J. Phys. Chem. A , vol.110 , pp. 6514
- Ziólkowski, M.¹ Grabowski, S.J.² Leszczynski, J.³

54
- 33646255118
- S.J. Grabowski, W.A. Sokalski and J. Leszczynski, J. Phys. Chem. A 110, 4772 (2006).
- (2006) J. Phys. Chem. A , vol.110 , pp. 4772
- Grabowski, S.J.¹ Sokalski, W.A.² Leszczynski, J.³

55
- 44949169876
- W. Wang and P. Hobza, J. Phys. Chem. A 112, 4114 (2008).
- (2008) J. Phys. Chem. A , vol.112 , pp. 4114
- Wang, W.¹ Hobza, P.²

56
- 75149163886
- Q. Li, H. Yuan, B. Jing, Z. Liu, W. Li, J. Cheng, B. Gong and J. Sun, J. Mol. Struct: THEOCHEM 942, 145 (2010).
- (2010) J. Mol. Struct: THEOCHEM , vol.942 , pp. 145
- Li, Q.¹ Yuan, H.² Jing, B.³ Liu, Z.⁴ Li, W.⁵ Cheng, J.⁶ Gong, B.⁷ Sun, J.⁸

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