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Journal of Molecular Structure: THEOCHEM

Volumn 588, Issue 1-3, 2002, Pages 55-69

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNo3, and HgX2 (X = Cl, BR, and I)

(6) Bagatur'yants, A A a Freidzon, A Ya a Alfimov, M V a Baerends, E J b Howard, J A K c Kuz'mina, L G d

a PHOTOCHEMISTRY CENTER (Russian Federation)

b VU UNIVERSITY AMSTERDAM (Netherlands)

c DURHAM UNIVERSITY (United Kingdom)

d KURNAKOV INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY (Russian Federation)

Author keywords

Crown ethers; Density functional theory; Mercury; Silver

Indexed keywords

BROMINE DERIVATIVE; CHLORINE DERIVATIVE; IODINE DERIVATIVE; MERCURY; SILVER;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; COMPLEX FORMATION; CONFORMATION; DENSITY; ELECTRICITY; ENERGY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; STRUCTURE ANALYSIS;

EID: 0037178503 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(02)00119-7 Document Type: Article

Times cited : (45)

References (81)

1
- 0032045199
- (1998) Coord. Chem. Rev. , vol.171 , pp. 3
- Balzani, V.¹ Credi, A.² Venturi, M.³

2
- 0031486577
- (1997) Russ. Chem. Bull. , vol.46 , pp. 611
- Gromov, S.P.¹ Alfimov, M.V.²

3
- 0032532561
- (1998) Tetrahedron Lett. , vol.39 , pp. 7717
- Takeshita, M.¹ Soong, C.F.² Irie, M.³

4
- 0032543454
- (1998) Tetrahedron Lett. , vol.39 , pp. 4445
- Kawai, S.H.¹

5
- 0031549630
- (1997) J. Phys. Chem. A , vol.101 , pp. 7371
- Lednev, I.K.¹ Hester, R.E.² Moore, J.N.³

6
- 0031551201
- (1997) J. Phys. Chem. A , vol.101 , pp. 4966
- Lednev, I.K.¹ Ye, T.-Q.² Hester, R.E.³ Moore, J.N.⁴

7
- 0031000371
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 3456
- Lednev, I.K.¹ Hester, R.E.² Moore, J.N.³

8
- 0032021317
- (1998) Coord. Chem. Rev. , vol.170 , pp. 31
- Bergonzi, R.¹ Fabrizzi, L.² Licchelli, M.³ Mangano, C.⁴

9
- 0032115177
- (1998) Coord. Chem. Rev. , vol.174 , pp. 327
- Lindoy, L.F.¹

10
- 84985611285
- (1979) Angew. Chem. Int. Ed. Engl. , vol.18 , pp. 630
- Humphry-Baker, R.¹ Gratzel, M.² Tundo, P.³ Pelizzetti, E.⁴

11
- 33749107484
- (1988) J. Chem. Soc., Chem. Commun. , pp. 77
- Gubelmann, M.¹ Harriman, A.² Lehn, J.-M.³ Sessler, J.L.⁴

12
- 0005833447
- (1990) J. Phys. Chem. , vol.94 , pp. 308
- Gubelmann, M.¹ Harriman, A.² Lehn, J.-M.³ Sessler, J.L.⁴

13
- 0031139306
- (1997) Chem. Rev. , vol.97 , pp. 597
- Pyykkö, P.¹

14
- 0028548029
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 10657
- Glendening, E.D.¹ Feller, D.² Thompson, M.A.³

15
- 0030062221
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6052
- Glendening, E.D.¹ Feller, D.²

16
- 0001125202
- (1996) J. Chem. Phys. , vol.105 , pp. 1940
- Feller, D.¹ Eldorado, A.² Nichols, J.A.³ Bernholdt, D.E.⁴

17
- 33645905277
- (1996) J. Phys. Chem. , vol.100 , pp. 1605
- More, B.M.¹ Glendening, E.D.² Ray, D.³ Feller, D.⁴ Armentrout, P.B.⁵

18
- 0030567887
- (1996) J. Phys. Chem. , vol.100 , pp. 16116
- Ray, D.¹ Feller, D.² More, B.M.³ Glendening, E.D.⁴ Armentrout, P.B.⁵

19
- 0031211688
- (1997) J. Phys. Chem. A , vol.101 , pp. 6125
- Hill, S.E.¹ Glendening, E.D.² Feller, D.³

20
- 0000395485
- (1998) J. Phys. Chem. A , vol.102 , pp. 3813
- Hill, S.E.¹ Feller, D.² Glendening, E.D.³

21
- 0001335635
- (1996) J. Phys. Chem. , vol.100 , pp. 7367
- Wasada, H.¹ Tsutsui, Y.² Yamabe, S.³

22
- 0000107219
- (1984) Can. J. Chem. , vol.62 , pp. 332
- Paige, C.R.¹ Richardson, M.F.²

23
- 84954811137
- (1993) J. Coord. Chem. , vol.29 , pp. 187
- Rogers, R.D.¹ Bond, A.H.² Wolff, J.L.³

24
- 0030120819
- (1996) Acta Crystallogr. Sect. C (Cr. Str. Comm.) , vol.52 , pp. 818
- El Essawi, M.¹ Abd El Khalik, S.² Tebbe, K.-F.³

25
- 0005829897
- (1987) Beijing Dax. Xue., Zir. Kex. , vol.6 , pp. 17
- Liu, Z.¹ Shao, M.²

26
- 33751158924
- (1994) Inorg. Chem. , vol.33 , pp. 584
- Rosa, A.¹ Baerends, E.J.²

27
- 0000187940
- (1977) Theor. Chim. Acta , vol.49 , pp. 143
- Ziegler, T.¹ Rauk, A.²

28
- 33845561299
- (1979) Inorg. Chem. , vol.18 , pp. 1755
- Ziegler, T.¹ Rauk, A.²

29
- 0344791553
- (1991) Chem. Rev. , vol.71 , pp. 651
- Ziegler, T.¹

30
- 0034093184
- (2000) New J. Chem. , vol.24 , pp. 257
- Ogliaro, F.¹ Halet, J.F.² Astruc, D.³ Saillard, J.Y.⁴

31
- 0001104099
- (2000) J. Phys. Chem. A , vol.104 , pp. 4374
- Pierloot, K.¹ Ceulemans, A.² Merchan, M.³ Serrano-Andres, L.⁴

32
- 0001495436
- (2000) Organometallics , vol.19 , pp. 1950
- Liang, F.P.¹ Jacobsen, H.² Schmalle, H.W.³ Fox, T.⁴ Berke, H.⁵

33
- 0032857352
- (1999) J. Chem. Technol. Biotechnol. , vol.74 , pp. 852
- Fey, N.¹

34
- 0001847114
- (1973) Chem. Phys. , vol.2 , pp. 42
- Baerends, E.J.¹ Ellis, D.E.² Ros, P.³

35
- 0003051286
- (1973) Chem. Phys. , vol.2 , pp. 51
- Baerends, E.J.¹ Ros, P.²

36
- 84987090061
- (1978) Int. J. Quantum Chem. , vol.S12 , pp. 169
- Baerends, E.J.¹ Ros, P.²

37
- 84990642429
- (1988) Int. J. Quantum Chem. , vol.33 , pp. 87
- Boerrigter, P.M.¹ Te Velde, G.² Baerends, E.J.³

38
- 28144440701
- (1992) J. Comput. Phys. , vol.99 , pp. 84
- Te Velde, G.¹ Baerends, E.J.²

39
- 84893169025
- (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

40
- 11744322674
- (1990) Theor. Chim. Acta , vol.77 , pp. 123
- Andrae, D.¹ Haeussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

41
- 0005882965
- Cambridge Crystallographic Data Centre, Cambridge, UK
- (1999) Cambridge Structural Database, October 1999 version

42
- 0041936278
- (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 187
- Allen, F.H.¹ Davies, J.E.² Galloy, J.J.³ Johnson, O.⁴ Kennard, O.⁵ Macrae, C.F.⁶ Mitchell, E.M.⁷ Mitchell, G.F.⁸ Smith, J.M.⁹ Watson, D.G.¹⁰

43
- 36849107181
- (1971) J. Chem. Phys. , vol.55 , pp. 1236
- Morokuma, K.¹

44
- 0000473389
- (1974) Acta Crystallogr. B , vol.30 , pp. 2733
- Dunitz, J.D.¹ Dobler, M.² Seiler, P.³ Phizackerly, R.P.⁴

45
- 0000600946
- (1980) Acta Crystallogr. B , vol.36 , pp. 615
- Maverick, E.¹ Seiler, P.² Schweizer, W.B.³ Dunitz, J.D.⁴

46
- 0000781006
- (1991) J. Phys. Chem. , vol.95 , pp. 10781
- Ha, Y.L.¹ Chakraborty, A.K.²

47
- 0000785279
- (1992) J. Phys. Chem. , vol.96 , pp. 6410
- Ha, Y.L.¹ Chakraborty, A.K.²

48
- 0000287714
- (1993) J. Phys. Chem. , vol.97 , pp. 11291
- Ha, Y.L.¹ Chakraborty, A.K.²

49
- 33847797485
- (1976) J. Am. Chem. Soc. , vol.98 , pp. 3769
- Live, D.¹ Chan, S.I.²

50
- 0346765806
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 6168
- Mosier-Boss, P.A.¹ Popov, A.I.²

51
- 0000300897
- (1990) J. Phys. Chem. , vol.94 , pp. 5230
- Bryan, S.A.¹ Willis, R.R.² Moyer, B.A.³

52
- 0032101855
- (1998) J. Mol. Struct. , vol.447 , pp. 111
- Begum, R.¹ Yonemitsu, T.² Matsuura, H.³

53
- 0000406329
- (1999) J. Phys. Chem. B , vol.103 , pp. 2256
- Patil, K.¹ Pawar, R.²

54
- 0000207211
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 4073
- De Boer, J.A.A.¹ Reinhoudt, D.N.² Harkema, S.³ Van Hummel, G.J.⁴ De Jong, F.⁵

55
- 0002746913
- (1986) J. Inclusion Phenom. , vol.4 , pp. 77
- Rogers, R.D.¹ Green, L.M.²

56
- 0000650191
- (1987) J. Inclusion Phenom. , vol.5 , pp. 631
- Rogers, R.D.¹ Richards, P.D.²

57
- 0002552563
- (1988) J. Inclusion Phenom. , vol.6 , pp. 65
- Rogers, R.D.¹ Richards, P.D.² Voss, E.J.³

58
- 0040977506
- (1988) J. Inclusion Phenom. , vol.6 , pp. 73
- Garrell, R.L.¹ Smyth, J.C.² Fronczek, F.R.³ Gandour, R.D.⁴

59
- 84944432003
- (1989) Z. Naturforsch. Teil B , vol.44 , pp. 1524
- Weller, F.¹ Borgholte, H.² Stenger, H.³ Vogler, S.⁴ Dehnicke, K.⁵

60
- 0001422098
- (1983) J. Mol. Struct. , vol.98 , pp. 333
- Weber, G.¹

61
- 0000447608
- (1975) Acta Crystallogr. Sect. B , vol.31 , pp. 754
- Goldberg, I.¹

62
- 0001652678
- (1981) Acta Crystallogr. Sect. B , vol.37 , pp. 1568
- Bandy, J.A.¹ Truter, M.R.² Vogtle, F.³

63
- 0021093563
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 6568
- Elbasyouny, A.¹ Brugge, H.J.² Von Deuten, K.³ Dickel, M.⁴ Knochel, A.⁵ Koch, K.U.⁶ Kopf, J.⁷ Melzer, D.⁸ Rudolph, G.⁹

64
- 0001891048
- (1988) J. Inclusion Phenom. , vol.6 , pp. 79
- Uiterwijk, J.W.H.M.¹ Van Hummel, G.J.² Harkema, S.³ Aarts, V.M.L.J.⁴ Daasvatn, K.⁵ Geevers, J.⁶ Den Hertog, H.J.⁷ Reinhoudt, D.N.⁸

65
- 84981957531
- (1982) Angew. Chem. Int. Ed. Engl. , vol.21 , pp. 450
- Uiterwijk, J.W.H.M.¹ Harkema, S.² Reinhoudt, D.N.³ Daasvatn, K.⁴ Den Hertog, H.J.⁵ Geevers, J.⁶

66
- 37049109424
- (1981) J. Chem. Soc. Chem. Commun. , pp. 368
- Harkema, S.¹ Van Hummel, G.J.² Daasvatn, K.³ Reinhoudt, D.N.⁴

67
- 84981643136
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 247
- Lundqvist, B.I.¹ Andersson, Y.² Shao, H.³ Chan, S.⁴ Langreth, D.C.⁵

68
- 5844302556
- (1996) Phys. Rev. Lett. , vol.76 , pp. 102
- Andersson, Y.¹ Langreth, D.C.² Lundqvist, B.I.³

69
- 0001633566
- (1996) Phys. Rev. Lett. , vol.77 , pp. 2029
- Hult, E.¹ Andersson, Y.² Langreth, D.C.³ Lundqvist, B.I.⁴

70
- 0032066510
- (1998) Solid State Commun. , vol.106 , pp. 235
- Andersson, Y.¹ Hult, E.² Apell, P.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

71
- 84991415676
- (1998) Progr. Surf. Sci. , vol.59
- Lundqvist, B.I.¹ Huld, E.² Rydberg, H.³ Bogicevic, A.⁴ Strömquist, J.⁵ Langreth, D.C.⁶

72
- 0000212154
- (1969) Acta Crystallogr. B , vol.25 , pp. 925
- Shannon, R.D.¹ Prewitt, C.T.²

73
- 84944648082
- (1976) Acta Crystallogr. A , vol.32 , pp. 751
- Shannon, R.D.¹

74
- 0003527051
- National Standard Reference Data Series, National Bureau of Standards, Washington
- (1970) Ionization Potentials and Ionization Limits Derived from Optical Spectra , vol.34
- Moore, C.E.¹

75
- 0031192417
- (1997) J. Phys. Chem. A , vol.101 , pp. 5383
- Baerends, E.J.¹ Gritsenko, O.V.²

76
- 0032221752
- (1998) Theor. Chem. Acta , vol.99 , pp. 329
- Schipper, P.R.T.¹ Gritsenko, O.V.² Baerends, E.J.³

77
- 37049107575
- (1984) Chem. Commun. , pp. 729
- Bandy, J.A.¹ Berry, A.² Green, M.L.H.³ Perutz, R.N.⁴ Prout, K.⁵ Verpeaux, J.-N.⁶

78
- 37049077955
- (1991) J. Chem. Soc., Dalton Trans. , pp. 2185
- Berry, A.¹ Green, M.L.H.² Bandy, J.A.³ Prout, K.⁴

79
- 84991413196
- (1982) Eur. Cryst. Meet. , vol.7 , pp. 197
- Baert, F.¹ Lamiot, J.² Devos, L.³ Fouret, R.⁴

80
- 0005796383
- (1978) Tetrahedron , vol.34 , pp. 2675
- Cambillau, C.¹ Bram, G.² Corset, J.³ Riche, C.⁴ Pascard-Billy, C.⁵

81
- 0005881949
- (1988) Sichuan Dax. Xuebao, Zir. Kex. (J.S. Uni. (Nat. Sci.)) , vol.25 , pp. 81
- Wu, S.¹ Gong, F.² Hu, G.³ Miao, F.⁴ Liu, X.⁵

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