SCOPUS 정보 검색 플랫폼

Chemistry - A European Journal

Volumn 9, Issue 22, 2003, Pages 5655-5663

Relative Energies of Dioxo μ-Oxo Molybdenum Complexes from Various Fragmentation Strategies

(3) Pellegatti, Alain a Arzoumanian, Henri a Blaive, Bruno a

a AIX MARSEILLE UNIVERSITY (France)

Author keywords

Ab initio calculations; Density functional calculations; Homogeneous catalysis; Molybdenum; Oxo ligands

Indexed keywords

COMPLEXATION; CRYSTALS; ELECTRONIC STRUCTURE; OXYGEN; POLARIZATION;

ENERGY DIFFERENCE;

MOLYBDENUM;

BIPYRIDINE DERIVATIVE; MOLYBDENUM COMPLEX;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; COMPLEX FORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; EQUILIBRIUM CONSTANT; MOLECULAR MECHANICS; MOLECULAR SIZE; TRANSPORT KINETICS;

EID: 0347088992 PISSN: 09476539 EISSN: None Source Type: Journal
DOI: 10.1002/chem.200304901 Document Type: Article

Times cited : (5)

References (61)

1
- 0032697327
- H. Arzoumanian, R. Bakhtchadjian, G. Agrifoglio, H. Krentzien, J.-C. Daran, Eur. J. Inorg. Chem. 1999, 2255.
- (1999) Eur. J. Inorg. Chem. , pp. 2255
- Arzoumanian, H.¹ Bakhtchadjian, R.² Agrifoglio, G.³ Krentzien, H.⁴ Daran, J.-C.⁵

2
- 0347896794
- unpublished results
- H. Arzoumanian, R. Bakhtchadjian, G. Agrifoglio, G. Verde, unpublished results.
- Arzoumanian, H.¹ Bakhtchadjian, R.² Agrifoglio, G.³ Verde, G.⁴

3
- 0003422992
- Gaussian Inc., Pittsburgh, PA, USA
- J. B. Foresman, Æ. Frisch. Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian Inc., Pittsburgh, PA, USA, 1996, p. 194.
- (1996) Exploring Chemistry with Electronic Structure Methods, 2nd Ed. , pp. 194
- Foresman, J.B.¹ Frisch, Æ.²

4
- 4243553426
- a) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

5
- 0345491105
- b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785;
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

6
- 0038596731
- c) B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200;
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

7
- 0000189651
- d) A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

8
- 49049133260
- a) P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Lett. 1982, 89, 418;
- (1982) Chem. Phys. Lett. , vol.89 , pp. 418
- Fuentealba, P.¹ Preuss, H.² Stoll, H.³ Szentpaly, L.V.⁴

9
- 46949090341
- b) L. v. Szentpaly, P. Fuentealba, H. Preuss, H. Stoll, Chem. Phys. Lett. 1982, 93, 555;
- (1982) Chem. Phys. Lett. , vol.93 , pp. 555
- Szentpaly, L.V.¹ Fuentealba, P.² Preuss, H.³ Stoll, H.⁴

10
- 0000791398
- c) P. Fuentealba, H. Stoll, L. v. Szentpaly, P. Schwerdtfeger, H. Preuss, J. Phys. B 1983, 16, 1323;
- (1983) J. Phys. B , vol.16 , pp. 1323
- Fuentealba, P.¹ Stoll, H.² Szentpaly, L.V.³ Schwerdtfeger, P.⁴ Preuss, H.⁵

11
- 0001215088
- d) H. Stoll, P. Fuentealba, P. Schwerdtfeger, J. Flad, L. v. Szentpaly, H. Preuss, J. Chem. Phys. 1984, 81, 2732;
- (1984) J. Chem. Phys. , vol.81 , pp. 2732
- Stoll, H.¹ Fuentealba, P.² Schwerdtfeger, P.³ Flad, J.⁴ Szentpaly, L.V.⁵ Preuss, H.⁶

12
- 36149047330
- e) P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, J. Phys. B 1985, 18, 1287;
- (1985) J. Phys. B , vol.18 , pp. 1287
- Fuentealba, P.¹ Szentpaly, L.V.² Preuss, H.³ Stoll, H.⁴

13
- 0038180049
- (Ed.: A. Veillard), Reidel, Dordrecht
- f) U. Wedig, M. Dolg, H. Stoll, H. Preuss in Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry (Ed.: A. Veillard), Reidel, Dordrecht, 1986, p. 79;
- (1986) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry , pp. 79
- Wedig, U.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

14
- 36549092018
- g) M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866;
- (1987) J. Chem. Phys. , vol.86 , pp. 866
- Dolg, M.¹ Wedig, U.² Stoll, H.³ Preuss, H.⁴

15
- 84931485363
- h) G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 1988, 65, 1321;
- (1988) Mol. Phys. , vol.65 , pp. 1321
- Igel-Mann, G.¹ Stoll, H.² Preuss, H.³

16
- 36549093888
- i) M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 1989, 90, 1730;
- (1989) J. Chem. Phys. , vol.90 , pp. 1730
- Dolg, M.¹ Stoll, H.² Preuss, H.³

17
- 0039128076
- j) P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, P. D. W. Boyd, J. Chem. Phys. 1989, 91, 1762;
- (1989) J. Chem. Phys. , vol.91 , pp. 1762
- Schwerdtfeger, P.¹ Dolg, M.² Schwarz, W.H.E.³ Bowmaker, G.A.⁴ Boyd, P.D.W.⁵

18
- 0000073650
- k) M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 1989, 75, 173;
- (1989) Theor. Chim. Acta , vol.75 , pp. 173
- Dolg, M.¹ Stoll, H.² Savin, A.³ Preuss, H.⁴

19
- 11744322674
- l) D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123;
- (1990) Theor. Chim. Acta , vol.77 , pp. 123
- Andrae, D.¹ Häussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

20
- 36448999709
- m) M. Kaupp, P. von R. Schleyer, H. Stoll, H. Preuss, J. Chem. Phys. 1991, 94, 1360;
- (1991) J. Chem. Phys. , vol.94 , pp. 1360
- Kaupp, M.¹ Schleyer, P.V.R.² Stoll, H.³ Preuss, H.⁴

21
- 84865732662
- n) W. Küchle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 1991, 74, 1245;
- (1991) Mol. Phys. , vol.74 , pp. 1245
- Küchle, W.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

22
- 0000566361
- p) M. Dolg, P. Fulde, W. Küchle, C.-S. Neumann, H. Stoll, J. Chem. Phys. 1991, 94, 3011;
- (1991) J. Chem. Phys. , vol.94 , pp. 3011
- Dolg, M.¹ Fulde, P.² Küchle, W.³ Neumann, C.-S.⁴ Stoll, H.⁵

23
- 0000005660
- q) M. Dolg, H. Stoll, H.-J. Flad, H. Preuss, J. Chem. Phys. 1992, 97, 1162;
- (1992) J. Chem. Phys. , vol.97 , pp. 1162
- Dolg, M.¹ Stoll, H.² Flad, H.-J.³ Preuss, H.⁴

24
- 84944675147
- r) A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431;
- (1993) Mol. Phys. , vol.80 , pp. 1431
- Bergner, A.¹ Dolg, M.² Küchle, W.³ Stoll, H.⁴ Preuss, H.⁵

25
- 0000856887
- s) M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1993, 85, 441;
- (1993) Theor. Chim. Acta , vol.85 , pp. 441
- Dolg, M.¹ Stoll, H.² Preuss, H.³

26
- 0041857031
- t) M. Dolg, H. Stoll, H. Preuss, R. M. Pitzer, J. Phys. Chem. 1993, 97, 5852;
- (1993) J. Phys. Chem. , vol.97 , pp. 5852
- Dolg, M.¹ Stoll, H.² Preuss, H.³ Pitzer, R.M.⁴

27
- 84855850794
- u) U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 1993, 78, 1211;
- (1993) Mol. Phys. , vol.78 , pp. 1211
- Häussermann, U.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

28
- 36449007808
- v) W. Küchle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 1994, 100, 7535;
- (1994) J. Chem. Phys. , vol.100 , pp. 7535
- Küchle, W.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

29
- 0009803110
- w) A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 1995, 102, 8942;
- (1995) J. Chem. Phys. , vol.102 , pp. 8942
- Nicklass, A.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

30
- 0001218546
- x) T. Leininger, A. Nicklass, H. Stoll, M. Dolg, P. Schwerdtfeger, J. Chem. Phys. 1996, 105, 1052.
- (1996) J. Chem. Phys. , vol.105 , pp. 1052
- Leininger, T.¹ Nicklass, A.² Stoll, H.³ Dolg, M.⁴ Schwerdtfeger, P.⁵

31
- 0001869945
- (Ed.: H. F. Schaefer, III), Plenum, New York
- a) T. H. Dunning, Jr., P. J. Hay in Modern Theoretical Chemistry (Ed.: H. F. Schaefer, III), Plenum, New York, 1976, 3, 1;
- (1976) Hay in Modern Theoretical Chemistry , vol.3 , pp. 1
- Dunning Jr., T.H.¹ Hay, P.J.²

32
- 33745770836
- b) P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270;
- (1985) J. Chem. Phys. , vol.82 , pp. 270
- Hay, P.J.¹ Wadt, W.R.²

33
- 0006073669
- c) W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, 284;
- (1985) J. Chem. Phys. , vol.82 , pp. 284
- Wadt, W.R.¹ Hay, P.J.²

34
- 27344448074
- d) P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299.
- (1985) J. Chem. Phys. , vol.82 , pp. 299
- Hay, P.J.¹ Wadt, W.R.²

35
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- Gaussian 98, Revision A9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
- (1998) Gaussian 98, Revision A9
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery, J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

36
- 0004097648
- a) NBO, Version 3.1, E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold;
- NBO, Version 3.1
- Glendening, E.D.¹ Reed, A.E.² Carpenter, J.E.³ Weinhold, F.⁴

37
- 45449123708
- b) J. E. Carpenter, F. Weinhold THEOCHEM 1988, 169, 41;
- (1988) THEOCHEM , vol.169 , pp. 41
- Carpenter, J.E.¹ Weinhold, F.²

38
- 0346636628
- PhD thesis, University of Wisconsin, Madison, WI
- c) J. E. Carpenter, PhD thesis, University of Wisconsin, Madison, WI, 1987;
- (1987)
- Carpenter, J.E.¹

39
- 33744614883
- d) J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211;
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 7211
- Foster, J.P.¹ Weinhold, F.²

40
- 36749116113
- e) A. E. Reed, F. Weinhold, J. Chem. Phys. 1983, 78, 4066;
- (1983) J. Chem. Phys. , vol.78 , pp. 4066
- Reed, A.E.¹ Weinhold, F.²

41
- 36148995600
- f) A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735;
- (1985) J. Chem. Phys. , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

42
- 0011083499
- g) A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899;
- (1988) Chem. Rev. , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

43
- 0142133836
- h) F. Weinhold, J. E. Carpenter, Plenum 1988, 227.
- (1988) Plenum , pp. 227
- Weinhold, F.¹ Carpenter, J.E.²

44
- 84986492477
- a) B. H. Besler, K. M. Merz, Jr., P. A. Kollman, J. Comput. Chem. 1990, 11, 431;
- (1990) J. Comput. Chem. , vol.11 , pp. 431
- Besler, B.H.¹ Merz Jr., K.M.² Kollman, P.A.³

45
- 84986468608
- b) U. C. Singh, P. A. Kollman, J. Comput. Chem. 1984, 5, 129.
- (1984) J. Comput. Chem. , vol.5 , pp. 129
- Singh, U.C.¹ Kollman, P.A.²

46
- 84988098098
- a) L. E. Chirlian, M. M. Francl, J. Comput. Chem. 1987, 8, 894;
- (1987) J. Comput. Chem. , vol.8 , pp. 894
- Chirlian, L.E.¹ Francl, M.M.²

47
- 84986513567
- b) C. M. Breneman, K. B. Wiberg, J. Comput. Chem. 1990, 11, 361.
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

48
- 0004157499
- Oxford University Press, Oxford, UK
- R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, UK, 1990.
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

49
- 0001645166
- a) J. Cioslowski, A. Nanayakkara, M. Challacombe, Chem. Phys. Lett. 1993, 203, 137;
- (1993) Chem. Phys. Lett. , vol.203 , pp. 137
- Cioslowski, J.¹ Nanayakkara, A.² Challacombe, M.³

50
- 44049122838
- b) J. Cioslowski, P. R. Surjan, Mol. Struct. 1992, 255, 9;
- (1992) Mol. Struct. , vol.255 , pp. 9
- Cioslowski, J.¹ Surjan, P.R.²

51
- 2142766140
- c) J. Cioslowski, B. B. Stefanov, Mol. Phys. 1995, 84, 707;
- (1995) Mol. Phys. , vol.84 , pp. 707
- Cioslowski, J.¹ Stefanov, B.B.²

52
- 84986525828
- d) B. B. Stefanov, J. Cioslowski, J. Comput. Chem. 1995, 16, 1394;
- (1995) J. Comput. Chem. , vol.16 , pp. 1394
- Stefanov, B.B.¹ Cioslowski, J.²

53
- 0001949762
- e) J. Cioslowski, Int. J. Quantum Chem. Quantum Chem. Symp. 1990, 24, 15;
- (1990) Int. J. Quantum Chem. Quantum Chem. Symp. , vol.24 , pp. 15
- Cioslowski, J.¹

54
- 0001292101
- Jf) . Cioslowski, S. T. Mixon, J. Am. Chem. Soc. 1991, 113, 4142;
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 4142
- Cioslowski, J.¹ Mixon, S.T.²

55
- 0542395082
- g) J. Cioslowski, Chem. Phys. Lett. 1992, 194, 73;
- (1992) Chem. Phys. Lett. , vol.194 , pp. 73
- Cioslowski, J.¹

56
- 43949148119
- h) J. Cioslowski, Chem. Phys. Lett. 1994, 219, 151.
- (1994) Chem. Phys. Lett. , vol.219 , pp. 151
- Cioslowski, J.¹

57
- 0033515394
- S. Dapprich, I. Komaromi, K. S. Byun, K. Morokuma, M. J. Frisch, Theochem 1999, 461-462, 1.
- (1999) Theochem , vol.461-462 , pp. 1
- Dapprich, S.¹ Komaromi, I.² Byun, K.S.³ Morokuma, K.⁴ Frisch, M.J.⁵

58
- 0001519072
- a) S. Humbel, S. Sieber, K. Morokuma, J. Chem. Phys. 1996, 105, 1959;
- (1996) J. Chem. Phys. , vol.105 , pp. 1959
- Humbel, S.¹ Sieber, S.² Morokuma, K.³

59
- 31144441067
- b) M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 1996, 100, 19357.
- (1996) J. Phys. Chem. , vol.100 , pp. 19357
- Svensson, M.¹ Humbel, S.² Froese, R.D.J.³ Matsubara, T.⁴ Sieber, S.⁵ Morokuma, K.⁶

60
- 84986527758
- a) F. Maseras, K. Morokuma, J. Comput. Chem. 1995, 16, 1170;
- (1995) J. Comput. Chem. , vol.16 , pp. 1170
- Maseras, F.¹ Morokuma, K.²

61
- 0001291570
- b) T. Matsubara, S. Sieber, K. Morokuma, Int. J. Quantum Chem. 1996, 60, 1101.
- (1996) Int. J. Quantum Chem. , vol.60 , pp. 1101
- Matsubara, T.¹ Sieber, S.² Morokuma, K.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.