-
2
-
-
0037979409
-
-
(b) Special issue on the 50th anniversary of the discovery of ferrocene: Adams, R. D. J. Organomet. Chem. 2001, 637, 1.
-
(2001)
J. Organomet. Chem.
, vol.637
, pp. 1
-
-
Adams, R.D.1
-
4
-
-
0003495867
-
Organometallic compounds of main group elements
-
Hargittai, I., Hargittai, M., Eds.; VCH Publishers: New York
-
(b) Haaland, A. Organometallic Compounds of Main Group Elements. In Stereochemical Applications of Gas-Phase Electron Diffraction; Hargittai, I., Hargittai, M., Eds.; VCH Publishers: New York, 1988; Part B, p 325.
-
(1988)
Stereochemical Applications of Gas-phase Electron Diffraction
, Issue.PART B
, pp. 325
-
-
Haaland, A.1
-
6
-
-
0347170852
-
-
See for instance: Brown, D. A.; Fanning, M. O.; Fitzpatrick, N. J. Inorg. Chem. 1978, 17, 1620.
-
(1978)
J. Inorg. Chem.
, vol.17
, pp. 1620
-
-
Brown, D.A.1
Fanning, M.O.2
Fitzpatrick, N.3
-
7
-
-
15244341113
-
-
Apart from Štíbr's review, the most recent studies include: (a) Bakardjiev, M.; Holub, J.; Carr, M.; Kennedy, J. D.; Štíbr, B. J. Chem. Soc., Dalton Trans. 2005, 909.
-
(2005)
J. Chem. Soc., Dalton Trans.
, pp. 909
-
-
Bakardjiev, M.1
Holub, J.2
Carr, M.3
Kennedy, J.D.4
Štíbr, B.5
-
8
-
-
15944404940
-
-
(b) Holub, J.; Grüner, B.; Perekalin, D. S.; Golovanov, D. G.; Lyssenko, K. A.; Petrovskii, P. V.; Kudinov, A. R.; Štíbr, B. Inorg. Chem. 2005, 44, 1655.
-
(2005)
Inorg. Chem.
, vol.44
, pp. 1655
-
-
Holub, J.1
Grüner, B.2
Perekalin, D.S.3
Golovanov, D.G.4
Lyssenko, K.A.5
Petrovskii, P.V.6
Kudinov, A.R.7
Štíbr, B.8
-
9
-
-
19044367473
-
-
(c) Perekalin, D. S.; Lysenko, K. A.; Petrovskii, P. V.; Holub, J.; Štíbr, B.; Kudinov, A. R. J. Organomet. Chem. 2005, 690, 2775.
-
(2005)
J. Organomet. Chem.
, vol.690
, pp. 2775
-
-
Perekalin, D.S.1
Lysenko, K.A.2
Petrovskii, P.V.3
Holub, J.4
Štíbr, B.5
Kudinov, A.R.6
-
10
-
-
24944444127
-
-
(d) Perekalin, D. S.; Holub, J.; Golovanov, D. G.; Lysenko, K. A.; Petrovskii, P. V.; Štíbr, B.; Kudinov, A. R. Organometallics 2005, 24, 4387.
-
(2005)
Organometallics
, vol.24
, pp. 4387
-
-
Perekalin, D.S.1
Holub, J.2
Golovanov, D.G.3
Lysenko, K.A.4
Petrovskii, P.V.5
Štíbr, B.6
Kudinov, A.R.7
-
12
-
-
0000576481
-
-
Schleyer, P. v. R., Allinger, N. L., Kollman, P. A., Clark, T., Schaefer, H. F., Gasteiger, J., Schreiner, P. R., Eds.; Wiley: Chichester
-
(b) Review: Bühl, M. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Kollman, P. A., Clark, T., Schaefer, H. F., Gasteiger, J., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; p 1835.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 1835
-
-
Bühl, M.1
-
13
-
-
0036723880
-
-
For the most recent applications of the ab initio(DFT)/GIAO/NMR method in this area see for example: (a) Štíbr, B.; Holub, J.; Bakardjiev, M.; Hnyk, D.; Tok, O. L.; Milius, W.; Wrackmeyer, B. Eur. J. Inorg. Chem. 2002, 2320.
-
(2002)
Eur. J. Inorg. Chem.
, pp. 2320
-
-
Štíbr, B.1
Holub, J.2
Bakardjiev, M.3
Hnyk, D.4
Tok, O.L.5
Milius, W.6
Wrackmeyer, B.7
-
14
-
-
23844554810
-
-
and references therein
-
(b) Bakardjiev, M.; Holub, J.; Štíbr, B.; Hnyk, D.; Wrackmeyer, B. Inorg. Chem. 2005, 44, 5826, and references therein.
-
(2005)
Inorg. Chem.
, vol.44
, pp. 5826
-
-
Bakardjiev, M.1
Holub, J.2
Štíbr, B.3
Hnyk, D.4
Wrackmeyer, B.5
-
15
-
-
0000661120
-
-
Onak, T.; Tseng, J.; Diaz, M.; Tran, D.; Arias, J.; Herrera, S.; Brown, D. Inorg. Chem. 1993, 32, 487.
-
(1993)
Inorg. Chem.
, vol.32
, pp. 487
-
-
Onak, T.1
Tseng, J.2
Diaz, M.3
Tran, D.4
Arias, J.5
Herrera, S.6
Brown, D.7
-
17
-
-
12144289106
-
-
(b) Le Guennic, B.; Jiao, H.; Kahlal, S.; Saillard, J. Y.; Halet, J. F.; Ghosh, S.; Shang, M.; Beatty, A. M.; Rheingold, A. L.; Fehlner, T. P. J. Am. Chem. Soc. 2004, 126, 3203.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 3203
-
-
Le Guennic, B.1
Jiao, H.2
Kahlal, S.3
Saillard, J.Y.4
Halet, J.F.5
Ghosh, S.6
Shang, M.7
Beatty, A.M.8
Rheingold, A.L.9
Fehlner, T.P.10
-
18
-
-
22044457347
-
-
Bühl, M.; Hnyk, D.; Macháček, J. Chem. Eur. J. 2005, 11, 4109.
-
(2005)
Chem. Eur. J.
, vol.11
, pp. 4109
-
-
Bühl, M.1
Hnyk, D.2
Macháček, J.3
-
21
-
-
0000945257
-
-
(a) Hawthorne, M. F.; Young, D. C.; Wegner, P. A. J. Am. Chem. Soc. 1965, 87, 1818.
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 1818
-
-
Hawthorne, M.F.1
Young, D.C.2
Wegner, P.A.3
-
23
-
-
25444472331
-
-
A large array of dicarbollide complexes bearing various substituents at the carborane moieties is also known. For a recent example see: Nuñez, R.; Tutusaus, O.; Teixidor, F.; Viñas, C.; Sillanpää, R.; Kivekäs, R Chem. Eur. J. 2005, 11, 5637.
-
(2005)
Chem. Eur. J.
, vol.11
, pp. 5637
-
-
Nuñez, R.1
Tutusaus, O.2
Teixidor, F.3
Viñas, C.4
Sillanpää, R.5
Kivekäs, R.6
-
24
-
-
33947292995
-
-
Hawthorne, M. F.; Warren, L. F., Jr.; Callahan, K. P.; Travers, N. F. J. Am. Chem. Soc. 1971, 93, 2407.
-
(1971)
J. Am. Chem. Soc.
, vol.93
, pp. 2407
-
-
Hawthorne, M.F.1
Warren Jr., L.F.2
Callahan, K.P.3
Travers, N.F.4
-
27
-
-
1642271609
-
-
Hawthorne., M. F.; Zink, J. I.; Skeleton, J. M.; Bayer, M. J.; Liu, Ch.; Livshits, E.; Baer, R.; Neuhauser, D. Science 2004, 303, 1849.
-
(2004)
Science
, vol.303
, pp. 1849
-
-
Hawthorne, M.F.1
Zink, J.I.2
Skeleton, J.M.3
Bayer, M.J.4
Liu, Ch.5
Livshits, E.6
Baer, R.7
Neuhauser, D.8
-
33
-
-
0347170005
-
-
(a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
35
-
-
0003838469
-
-
Wiley-VCH: Weinheim
-
See for instance: (a) Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2000, and the extensive bibliography therein. It should be noted that hybrid functionals such as B3LYP need not be superior to pure, gradient-corrected functionals, as far as geometries of transition-metal complexes are concerned.
-
(2000)
A Chemist's Guide to Density Functional Theory
-
-
Koch, W.1
Holthausen, M.C.2
-
36
-
-
0034228773
-
-
See for example: (b) Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. J. Chem. Phys. 2000, 113, 690.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 690
-
-
Barden, C.J.1
Rienstra-Kiracofe, J.C.2
Schaefer, H.F.3
-
38
-
-
0011083499
-
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
40
-
-
11744305193
-
-
(b) Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
41
-
-
1242268874
-
-
(c) GIAO-DFT implementation: Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
43
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
44
-
-
0000572756
-
-
Springer-Verlag: Berlin
-
Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Springer-Verlag: Berlin, 1990; Vol. 23, pp 165-262.
-
(1990)
NMR Basic Principles and Progress
, vol.23
, pp. 165-262
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
46
-
-
0038748863
-
-
(b) Bühl, M.; Gaemers, S.; Elsevier, C. J. Chem. Eur. J. 2000, 6, 3272.
-
(2000)
Chem. Eur. J.
, vol.6
, pp. 3272
-
-
Bühl, M.1
Gaemers, S.2
Elsevier, C.J.3
-
47
-
-
22044436302
-
-
Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim
-
Bühl, M. In Calculation of NMR and ESR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 421.
-
(2004)
Calculation of NMR and ESR Parameters. Theory and Applications
, pp. 421
-
-
Bühl, M.1
-
48
-
-
33947476423
-
-
Onak, T. P.; Landesman, H. L.; Williams, R. E.; Shapiro, I. J. Phys. Chem. 1959, 63, 1533.
-
(1959)
J. Phys. Chem.
, vol.63
, pp. 1533
-
-
Onak, T.P.1
Landesman, H.L.2
Williams, R.E.3
Shapiro, I.4
-
49
-
-
0038626673
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Gaussian, Inc.: Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
50
-
-
0038023343
-
-
(a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
52
-
-
20644438873
-
-
(c) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
53
-
-
7944235964
-
-
Vrije Universiteit: Amsterdam, The Netherlands
-
Baerends, E. J.; Autschbach, J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; McCormack, D. A.; Osinga, V. P.; Patchkovskii, S.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF2004.01, SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, 2004.
-
(2004)
ADF2004.01, SCM, Theoretical Chemistry
-
-
Baerends, E.J.1
Autschbach, J.2
Bérces, A.3
Bo, C.4
Boerrigter, P.M.5
Cavallo, L.6
Chong, D.P.7
Deng, L.8
Dickson, R.M.9
Ellis, D.E.10
Fan, L.11
Fischer, T.H.12
Fonseca Guerra, C.13
Van Gisbergen, S.J.A.14
Groeneveld, J.A.15
Gritsenko, O.V.16
Grüning, M.17
Harris, F.E.18
Van Den Hoek, P.19
Jacobsen, H.20
Van Kessel, G.21
Kootstra, F.22
Van Lenthe, E.23
McCormack, D.A.24
Osinga, V.P.25
Patchkovskii, S.26
Philipsen, P.H.T.27
Post, D.28
Pye, C.C.29
Ravenek, W.30
Ros, P.31
Schipper, P.R.T.32
Schreckenbach, G.33
Snijders, J.G.34
Sola, M.35
Swart, M.36
Swerhone, D.37
Te Velde, G.38
Vernooijs, P.39
Versluis, L.40
Visser, O.41
Van Wezenbeek, E.42
Wiesenekker, G.43
Wolff, S.K.44
Woo, T.K.45
Ziegler, T.46
more..
-
54
-
-
27644566602
-
-
Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim
-
For recent reviews see: (a) Autschbach, J. In Calculation of NMR and ESR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 227.
-
(2004)
Calculation of NMR and ESR Parameters. Theory and Applications
, pp. 227
-
-
Autschbach, J.1
-
55
-
-
27644520398
-
-
Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim
-
(b) Autschbach, J.; Ziegler, T. In Calculation of NMR and ESR Parameters, Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 249.
-
(2004)
Calculation of NMR and ESR Parameters, Theory and Applications
, pp. 249
-
-
Autschbach, J.1
Ziegler, T.2
-
58
-
-
1642459514
-
-
(b) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders. J. G. Int. J. Quantum Chem. 1996, 57, 281-293.
-
(1996)
Int. J. Quantum Chem.
, vol.57
, pp. 281-293
-
-
Van Lenthe, E.1
Van Leeuwen, R.2
Baerends, E.J.3
Snijders, J.G.4
-
59
-
-
0037880444
-
-
(c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 4597
-
-
Van Lenthe, E.1
Baerends, E.J.2
Snijders, J.G.3
-
60
-
-
0010163977
-
-
van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 6505.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6505
-
-
Van Lenthe, E.1
Snijders, J.G.2
Baerends, E.J.3
-
61
-
-
33646451402
-
-
note
-
-).
-
-
-
-
62
-
-
0001578689
-
-
(a) Fe: Kang, H. C.; Lee, S. S.; Knobler, C. B.; Hawthorne, M. F. Inorg. Chem. 1991, 30, 2024.
-
(1991)
Inorg. Chem.
, vol.30
, pp. 2024
-
-
Kang, H.C.1
Lee, S.S.2
Knobler, C.B.3
Hawthorne, M.F.4
-
63
-
-
0034602077
-
-
Selected examples for Co: (b) QAJNAQ (ref-code in Cambridge Structure Database): Hardie, M. J.; Raston, C. L. Angew. Chem., Int. Ed. 2000, 39, 3835.
-
(2000)
Angew. Chem., Int. Ed.
, vol.39
, pp. 3835
-
-
Hardie, M.J.1
Raston, C.L.2
-
64
-
-
0000978378
-
-
(c) WEZHOY: Zuowei, X.; Jelínek, T.; Bau, R.; Reed, C. A. J. Am. Chem. Soc. 1994, 116, 1907.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 1907
-
-
Zuowei, X.1
Jelínek, T.2
Bau, R.3
Reed, C.A.4
-
66
-
-
0000657265
-
-
(e) NIDBOR: St. Clair, D.; Zalkin, A.; Templeton, D. H. J. Am. Chem. Soc. 1970, 92, 1173.
-
(1970)
J. Am. Chem. Soc.
, vol.92
, pp. 1173
-
-
St. Clair, D.1
Zalkin, A.2
Templeton, D.H.3
-
67
-
-
0041362843
-
-
(f) DINKOA, DINNAP, DINPIZ: Schubert, D. M.; Harwell, D. E.; Knobler, C. B.; Hawthorne, M. F. Acta Chem. Scand. 1999, 53, 721.
-
(1999)
Acta Chem. Scand.
, vol.53
, pp. 721
-
-
Schubert, D.M.1
Harwell, D.E.2
Knobler, C.B.3
Hawthorne, M.F.4
-
68
-
-
0011708629
-
-
For a derivative bearing a metal-complexed indenyl substituent on one of the dicarbollides see: HAFDEX: Lewis, Z. G.; Welch, A. J. J. Organomet. Chem. 1992, 438, 353.
-
(1992)
J. Organomet. Chem.
, vol.438
, pp. 353
-
-
Lewis, Z.G.1
Welch, A.J.2
-
69
-
-
33646453831
-
-
note
-
It should be noted that the experimental numbers may be noticeably affected by packing effects, since for instance for the Co anion, where numerous X-ray crystal structures with different counterions and cocrystallized molecules are known, the respective distances can vary substantially from one crystal to the other, or from one dicarbollide unit to the other in case both are not equivalent due to a lower symmetry in the crystal.
-
-
-
-
70
-
-
15244343632
-
-
11)] it has recently been suggested that the parent cobalt bis(dicarbollide) 1 should prefer a cisoid arrangement (Viñas, C.; Llop J.; Teixidor, F.; Kivekäs R, Sillanpää, R. Chem. Eur. J. 2005, 11, 1933), a notion that is not supported by our results.
-
(2005)
Chem. Eur. J.
, vol.11
, pp. 1933
-
-
Viñas, C.1
Llop, J.2
Teixidor, F.3
Kivekäs, R.4
Sillanpää, R.5
-
71
-
-
33646447258
-
-
note
-
The MO corresponding to that shown for 1(180°) is lower in energy in 3(180°), where it appears as HOMO-3.
-
-
-
-
72
-
-
33646444196
-
-
note
-
The second-highest from the barriers in Table 2.
-
-
-
-
75
-
-
0001679307
-
-
(b) Cowie, J.; Reid, B. D.; Watmough, J. M. S.; Welch, A. J. J. Organomet. Chem. 1994, 481, 283.
-
(1994)
J. Organomet. Chem.
, vol.481
, pp. 283
-
-
Cowie, J.1
Reid, B.D.2
Watmough, J.M.S.3
Welch, A.J.4
-
76
-
-
0000052769
-
-
(c) Du, S. W.; Ellis, D. D.; Jelliss, P. A.; Kautz, J. A.; Malget, J. M.; Stone, F. G. A. Organometallics 2000, 19, 1983.
-
(2000)
Organometallics
, vol.19
, pp. 1983
-
-
Du, S.W.1
Ellis, D.D.2
Jelliss, P.A.3
Kautz, J.A.4
Malget, J.M.5
Stone, F.G.A.6
-
77
-
-
37049070738
-
-
For some selected examples with Rh see: (a) Fontaine, X. R.; Greenwood, N. N.; Kennedy, J. D.; Nestor, K.; Thornton-Pett, M.; Hermanek, S.; Jelinek, T.; Štíbr, B. J. Chem. Soc., Dalton Trans. 1990, 681.
-
(1990)
J. Chem. Soc., Dalton Trans.
, pp. 681
-
-
Fontaine, X.R.1
Greenwood, N.N.2
Kennedy, J.D.3
Nestor, K.4
Thornton-Pett, M.5
Hermanek, S.6
Jelinek, T.7
Štíbr, B.8
-
78
-
-
0001477142
-
-
(b) Jeffery, J. C.; Lebedev, V. N.; Stone, F. G. A. Inorg. Chem. 1996, 35, 2967.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 2967
-
-
Jeffery, J.C.1
Lebedev, V.N.2
Stone, F.G.A.3
-
79
-
-
0036743057
-
-
(c) Kudinov, A. R.; Perekalin, D. S.; Petrovskii, P. V.; Lyssenko, K. A.; Grintselev-Knyazev, G. V.; Starikova, Z. A. J. Organomet. Chem. 2002, 657, 115.
-
(2002)
J. Organomet. Chem.
, vol.657
, pp. 115
-
-
Kudinov, A.R.1
Perekalin, D.S.2
Petrovskii, P.V.3
Lyssenko, K.A.4
Grintselev-Knyazev, G.V.5
Starikova, Z.A.6
-
80
-
-
0010831786
-
-
BEXLAR: Hanusa, T. P.; Huffman, J. C.; Todd, L. J. Polyhedron 1982, 1, 77.
-
(1982)
Polyhedron
, vol.1
, pp. 77
-
-
Hanusa, T.P.1
Huffman, J.C.2
Todd, L.J.3
-
81
-
-
37049107028
-
-
(a) DEHFIF: Garcia, M. P.; Green, M.; Stone, F. G. A.; Somerville, R. G.; Welch, A. J.; Briant, C. E.; Cox, D. N.; Mingos, D. M. P. J. Chem. Soc., Dalton Trans. 1985, 2343.
-
(1985)
J. Chem. Soc., Dalton Trans.
, pp. 2343
-
-
Garcia, M.P.1
Green, M.2
Stone, F.G.A.3
Somerville, R.G.4
Welch, A.J.5
Briant, C.E.6
Cox, D.N.7
Mingos, D.M.P.8
-
82
-
-
33646457875
-
-
Private communication
-
(b) Refcode MEFNEQ in the Cambridge Structure Database, cited as: Ellis, D.; Jellis, P.; Stone, F. G. Private communication, 2000.
-
(2000)
-
-
Ellis, D.1
Jellis, P.2
Stone, F.G.3
-
83
-
-
0000636716
-
-
and references therein
-
The large downfield shift of the remote (antipodal) B(10) resonance on going from 8 to 9 is noteworthy. Apparently, the increased π-back-bonding from the metal to the CO ligands as compared to benzene makes the whole metal fragment more electronegative; similar remote shifts produced by electronegative elements in borane cages are well known as the "antipodal effect", cf.: Bühl, M.; Schleyer, P. v. R.; Havlas, Z.; Hnyk, D.; Hermanek, S. Inorg. Chem. 1991, 30, 3107, and references therein.
-
(1991)
Inorg. Chem.
, vol.30
, pp. 3107
-
-
Bühl, M.1
Schleyer, P.V.R.2
Havlas, Z.3
Hnyk, D.4
Hermanek, S.5
-
84
-
-
33646442681
-
-
note
-
It should be recalled at this point that at the simplest conventional ab initio level, Hartree-Fock, very poor chemical shifts are obtained for 1, cf. ref 10.
-
-
-
-
85
-
-
0000685315
-
-
Occasionally, DFT predicts too strong deshielding also for other nuclei bonded to transition metals; see for example: (a) Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382.
-
(1995)
Chem. Phys. Lett.
, vol.235
, pp. 382
-
-
Kaupp, M.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
86
-
-
5244286375
-
-
(b) Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1996, 100, 3359.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3359
-
-
Ruiz-Morales, Y.1
Schreckenbach, G.2
Ziegler, T.3
-
87
-
-
0034650752
-
-
The so-called Malkin correction (in an SOS-DFPT scheme), which is beneficial for many main-group compounds, is indicated to affect ligand shifts only marginally, cf.: (c) Wilson, P. J.; Amos, R. D.; Handy, N. C. Phys. Chem. Chem. Phys. 2000, 2, 187.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 187
-
-
Wilson, P.J.1
Amos, R.D.2
Handy, N.C.3
-
89
-
-
33646457876
-
-
note
-
+, respectively (taken from ref 52).
-
-
-
-
90
-
-
33646440923
-
-
note
-
It should be noted that these formal charges do not reflect the actual electron distribution; for example, for the Ni atom in 3(36°) an NPA charge of +0.67 is obtained at the B3LYP/II' level, much smaller than the formal value, +4.
-
-
-
-
93
-
-
51149203281
-
-
Colquhoun, H. M.; Greenhough, T. J.; Wallbridge, M. G. H. J. Chem. Soc., Dalton Trans. 1985, 761.
-
(1985)
J. Chem. Soc., Dalton Trans.
, pp. 761
-
-
Colquhoun, H.M.1
Greenhough, T.J.2
Wallbridge, M.G.H.3
-
95
-
-
17144406961
-
-
Deng, L.; Chan, H.-S.; Xie, Z. Angew. Chem., Int. Ed. 2005, 44, 2128-2131.
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 2128-2131
-
-
Deng, L.1
Chan, H.-S.2
Xie, Z.3
-
97
-
-
0001285575
-
-
(b) Maxwell, W. M.; Bryan, R. F.; Grimes, R. N. J. Am. Chem. Soc. 1977, 99, 4008.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4008
-
-
Maxwell, W.M.1
Bryan, R.F.2
Grimes, R.N.3
-
98
-
-
33847087890
-
-
(c) Maxwell, W. M.; Bryan, R. F.; Sinn, E.; Grimes, R. N. J. Am. Chem. Soc. 1977, 99, 4016.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4016
-
-
Maxwell, W.M.1
Bryan, R.F.2
Sinn, E.3
Grimes, R.N.4
-
101
-
-
17444414539
-
-
Ellis, D.; Lopez, M. E.; McIntosh, R.; Rosair, G. M.; Welch, A. J. Chem. Commun. 2005, 1917.
-
(2005)
Chem. Commun.
, pp. 1917
-
-
Ellis, D.1
Lopez, M.E.2
McIntosh, R.3
Rosair, G.M.4
Welch, A.J.5
-
102
-
-
0000223917
-
-
Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester
-
For selected reviews see: (a) Kaupp, M.; Malkin, V. G.; Malkina, O. L. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester, 1998; p 1857.
-
(1998)
The Encyclopedia of Computational Chemistry
, pp. 1857
-
-
Kaupp, M.1
Malkin, V.G.2
Malkina, O.L.3
-
104
-
-
33646448617
-
-
Reference 29b
-
(c) Reference 29b.
-
-
-
-
105
-
-
0000845812
-
-
For instance ref 51a and: Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1851
-
-
Kaupp, M.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
106
-
-
0031887727
-
-
See for instance: Kaupp, M.; Malkina, O. L.; Malkin, V. G.; Pyykkö, P. Eur. J. Chem. 1998, 4, 118.
-
(1998)
Eur. J. Chem.
, vol.4
, pp. 118
-
-
Kaupp, M.1
Malkina, O.L.2
Malkin, V.G.3
Pyykkö, P.4
-
110
-
-
33646456391
-
-
note
-
According to natural bond orbital analysis (ref 23), the (multicenter) bonds between Ru and the carborane moiety are characterized by essentially pure d-orbital contributions from the metal, with little or no s-character. Thus, an efficient Fermi-contact interaction between Ru and adjacent B atoms is precluded, which would be the principal mechanism for the transfer of SO effects on nuclear shieldings, cf. ref 64.
-
-
-
-
111
-
-
33646463364
-
-
note
-
Incidentally, of the possible forms 13a-c considerd, the 2,10-isomer 13c is also the most stable one thermodynamically, 12.8 and 74.3 kJ/mol below 13b and 13a, respectively.
-
-
-
|