-
4
-
-
0001766959
-
-
Wiberg, K. B.; Hadad, C. M.; Rablen, P. R.; Cioslowski, J. J. Am. Chem. Soc. 1992, 114, 8644.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8644
-
-
Wiberg, K.B.1
Hadad, C.M.2
Rablen, P.R.3
Cioslowski, J.4
-
5
-
-
37049093780
-
-
(a) Aiube, Z. H.; Chojnowski, J.; Eaborn, C.; Stanczyk, W. A. J. Chem. Soc., Chem. Commun. 1983, 493.
-
(1983)
J. Chem. Soc., Chem. Commun.
, pp. 493
-
-
Aiube, Z.H.1
Chojnowski, J.2
Eaborn, C.3
Stanczyk, W.A.4
-
10
-
-
33845375231
-
-
(c) Luke, B. T.; Pople, J. A.; Krogh-Jespersen, M.-B.; Apeloig, Y.; Karni, M.; Chandrasekhar, J.; Schleyer, P. v. R. J. Am. Chem. Soc. 1986, 108, 270.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 270
-
-
Luke, B.T.1
Pople, J.A.2
Krogh-Jespersen, M.-B.3
Apeloig, Y.4
Karni, M.5
Chandrasekhar, J.6
Schleyer, P.V.R.7
-
11
-
-
0001086657
-
-
(d) Srinivas, R.; Böhme, D. K.; Sülzle, D.; Schwarz, H. J. Phys. Chem. 1991, 95, 9836.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 9836
-
-
Srinivas, R.1
Böhme, D.K.2
Sülzle, D.3
Schwarz, H.4
-
12
-
-
0005100608
-
-
(a) Jaquet, R.; Kutzelnigg, W.; Staemmler, V. Theor. Chim. Acta 1980, 54, 205.
-
(1980)
Theor. Chim. Acta
, vol.54
, pp. 205
-
-
Jaquet, R.1
Kutzelnigg, W.2
Staemmler, V.3
-
14
-
-
0000797547
-
-
(c) Hrusák, J.; Böhme, D. K.; Wlodek, S.; Schwarz, H. J. Phys. Chem. 1992, 96, 5355.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 5355
-
-
Hrusák, J.1
Böhme, D.K.2
Wlodek, S.3
Schwarz, H.4
-
15
-
-
0001433713
-
-
(d) Remko, M.; Liedl, K. R.; Rode, B. M. J. Chem. Soc., Faraday Trans. 1993, 89, 2375.
-
(1993)
J. Chem. Soc., Faraday Trans.
, vol.89
, pp. 2375
-
-
Remko, M.1
Liedl, K.R.2
Rode, B.M.3
-
17
-
-
0000710006
-
-
(b) Harding, L. B.; Schlegel, H. B.; Krishnan, R.; Pople, J. A. J. Phys. Chem. 1980, 84, 3394.
-
(1980)
J. Phys. Chem.
, vol.84
, pp. 3394
-
-
Harding, L.B.1
Schlegel, H.B.2
Krishnan, R.3
Pople, J.A.4
-
18
-
-
0001479386
-
-
(a) Tachibana, A.; Fueno, H.; Yamabe, T. J. Am. Chem. Soc. 1986, 108, 4346.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 4346
-
-
Tachibana, A.1
Fueno, H.2
Yamabe, T.3
-
20
-
-
0001359204
-
-
and references therein
-
(c) Lucas, D. J.; Curtiss, L. A.; Pople, J. A. J. Chem. Phys. 1993, 99, 6697, and references therein.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 6697
-
-
Lucas, D.J.1
Curtiss, L.A.2
Pople, J.A.3
-
21
-
-
0000697067
-
-
(a) Trinquier, G.; Pelissier, M.; Saint-Roch, B.; Lavayssiere, H. J. Organomet. Chem. 1981, 214, 169.
-
(1981)
J. Organomet. Chem.
, vol.214
, pp. 169
-
-
Trinquier, G.1
Pelissier, M.2
Saint-Roch, B.3
Lavayssiere, H.4
-
22
-
-
0000890051
-
-
(b) Trinquier, G.; Barthelat, J. C.; Satgé, J. J. Am. Chem. Soc. 1982, 104, 5931.
-
(1982)
Am. Chem. Soc.
, vol.104
, pp. 5931
-
-
Trinquier, G.1
Barthelat, J.C.2
Satgé, J.J.3
-
25
-
-
0007720139
-
-
(a) Riviere, P.; Castel, A.; Satge, J. J. Am. Chem. Soc. 1980, 102, 5413.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 5413
-
-
Riviere, P.1
Castel, A.2
Satge, J.3
-
26
-
-
8944259369
-
-
(b) Kalinina, G. S.; Basalgina, T. A.; Vyazankin, N. S.; Razuaev, G. A., Yablokov, V. A.; Yablokova, N. V. J. Organomet. Chem. 1976, 117, 231.
-
(1976)
J. Organomet. Chem.
, vol.117
, pp. 231
-
-
Kalinina, G.S.1
Basalgina, T.A.2
Vyazankin, N.S.3
Razuaev, G.A.4
Yablokov, V.A.5
Yablokova, N.V.6
-
27
-
-
84868358794
-
-
(c) Barrau, J.; Rima, G.; Satgé, J. Phosphorus, Sulfur, Silicon 1990, 54, 23.
-
(1990)
Phosphorus, Sulfur, Silicon
, vol.54
, pp. 23
-
-
Barrau, J.1
Rima, G.2
Satgé, J.3
-
28
-
-
0000459944
-
-
(d) Lazarq, M.; Couret, C.; Escudié, J.; Satgé, J. Organometallics 1991, 10, 1771.
-
(1991)
Organometallics
, vol.10
, pp. 1771
-
-
Lazarq, M.1
Couret, C.2
Escudié, J.3
Satgé, J.4
-
30
-
-
3743148853
-
-
(f) Barrau, J.; Escudié, J.; Satgé, J. Chem. Rev. 1990, 90, 283.
-
(1990)
Chem. Rev.
, vol.90
, pp. 283
-
-
Barrau, J.1
Escudié, J.2
Satgé, J.3
-
31
-
-
0004147086
-
-
VCH: Weinheim
-
Elschenbroich, C.; Salzer, A. Organomelallics - A Concise Introduction; VCH: Weinheim, 1989; pp 95-146. For recent examples, see: (a) Glowacki, A.; Huber, F.; Preut, H. J. Organomet. Chem. 1986, 306, 9. (b) Blaschette, A.; Hamann, T.; Michalides, A.; Jones, P. G. J. Organomet. Chem. 1993, 456, 49. (c) Blaschette, A.; Wieland, E.; Jones, P. G.; Hippel, I. J. Organomet. Chem. 1993, 445, 55.
-
(1989)
Organomelallics - A Concise Introduction
, pp. 95-146
-
-
Elschenbroich, C.1
Salzer, A.2
-
32
-
-
0011531244
-
-
Elschenbroich, C.; Salzer, A. Organomelallics - A Concise Introduction; VCH: Weinheim, 1989; pp 95-146. For recent examples, see: (a) Glowacki, A.; Huber, F.; Preut, H. J. Organomet. Chem. 1986, 306, 9. (b) Blaschette, A.; Hamann, T.; Michalides, A.; Jones, P. G. J. Organomet. Chem. 1993, 456, 49. (c) Blaschette, A.; Wieland, E.; Jones, P. G.; Hippel, I. J. Organomet. Chem. 1993, 445, 55.
-
(1986)
J. Organomet. Chem.
, vol.306
, pp. 9
-
-
Glowacki, A.1
Huber, F.2
Preut, H.3
-
33
-
-
0003056285
-
-
Elschenbroich, C.; Salzer, A. Organomelallics - A Concise Introduction; VCH: Weinheim, 1989; pp 95-146. For recent examples, see: (a) Glowacki, A.; Huber, F.; Preut, H. J. Organomet. Chem. 1986, 306, 9. (b) Blaschette, A.; Hamann, T.; Michalides, A.; Jones, P. G. J. Organomet. Chem. 1993, 456, 49. (c) Blaschette, A.; Wieland, E.; Jones, P. G.; Hippel, I. J. Organomet. Chem. 1993, 445, 55.
-
(1993)
J. Organomet. Chem.
, vol.456
, pp. 49
-
-
Blaschette, A.1
Hamann, T.2
Michalides, A.3
Jones, P.G.4
-
34
-
-
0002528312
-
-
Elschenbroich, C.; Salzer, A. Organomelallics - A Concise Introduction; VCH: Weinheim, 1989; pp 95-146. For recent examples, see: (a) Glowacki, A.; Huber, F.; Preut, H. J. Organomet. Chem. 1986, 306, 9. (b) Blaschette, A.; Hamann, T.; Michalides, A.; Jones, P. G. J. Organomet. Chem. 1993, 456, 49. (c) Blaschette, A.; Wieland, E.; Jones, P. G.; Hippel, I. J. Organomet. Chem. 1993, 445, 55.
-
(1993)
J. Organomet. Chem.
, vol.445
, pp. 55
-
-
Blaschette, A.1
Wieland, E.2
Jones, P.G.3
Hippel, I.4
-
36
-
-
0343265434
-
-
Kutzelnigg analyzed the σ and p bonding of main group element compounds in detail in a landmark review: Kutzelnigg, W. Angew. Chem., Int. Ed. Engl. 1984, 23, 272.
-
(1984)
Angew. Chem., Int. Ed. Engl.
, vol.23
, pp. 272
-
-
Kutzelnigg, W.1
-
37
-
-
0001619570
-
-
(a) Luke, B. T.; Pople, J.A.; Krogh-Jespersen, M.-B.; Apeloig, Y.; Chandrasekhar, J.; Schleyer, P. v. R. J. Am. Chem. Soc. 1986, 108, 260. Also see ref 6b.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 260
-
-
Luke, B.T.1
Pople, J.A.2
Krogh-Jespersen, M.-B.3
Apeloig, Y.4
Chandrasekhar, J.5
Schleyer, P.V.R.6
-
39
-
-
33845283002
-
-
Schmidt, M. W.; Truong, P. N.; Gordon, M. S. J. Am. Chem. Soc. 1987, 109, 5217.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5217
-
-
Schmidt, M.W.1
Truong, P.N.2
Gordon, M.S.3
-
42
-
-
0000808930
-
-
Schwerdtfeger, P.; Heath, G. A.; Dolg, M.; Bennett, M. A. J. Am. Chem. Soc. 1992, 114, 7518.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7518
-
-
Schwerdtfeger, P.1
Heath, G.A.2
Dolg, M.3
Bennett, M.A.4
-
46
-
-
33751126099
-
-
and literature therein
-
(e) For a recent syntheses of stable divalent Ge, Sn, and Pb compounds, see: Driess, M.; Janoschek, R.; Pritzkow, H.; Rell, S.; Winkler, U. Angew. Chem., Int. Ed. Engl. 1995, 35, 1614 and literature therein.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 1614
-
-
Driess, M.1
Janoschek, R.2
Pritzkow, H.3
Rell, S.4
Winkler, U.5
-
47
-
-
33745120454
-
-
(f) Klinkhammer, K. W.; Schwarz, W. Angew. Chem., Int. Ed. Engl. 1995, 35, 1334.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 1334
-
-
Klinkhammer, K.W.1
Schwarz, W.2
-
48
-
-
0004133516
-
-
GAUSSIAN, Inc.; Pittsburgh, PA
-
GAUSSIAN 94; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R., Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN, Inc.; Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
52
-
-
84944675147
-
-
Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431. d-Polarization Functions: Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: New York, 1984.
-
(1993)
Mol. Phys.
, vol.80
, pp. 1431
-
-
Bergner, A.1
Dolg, M.2
Küchle, W.3
Stoll, H.4
Preuss, H.5
-
53
-
-
84944675147
-
-
Elsevier: New York
-
Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431. d-Polarization Functions: Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: New York, 1984.
-
(1984)
Gaussian Basis Sets for Molecular Calculations
-
-
Huzinaga, S.1
-
54
-
-
84865732662
-
-
Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. Mol. Phys. 1991, 74, 1245.
-
(1991)
Mol. Phys.
, vol.74
, pp. 1245
-
-
Küchle, W.1
Dolg, M.2
Stoll, H.3
Preuss, H.4
-
57
-
-
84986468715
-
-
(c) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schieyer, P. v. R. J. Comp. Chem. 1983, 4, 294.
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schieyer, P.V.R.4
-
58
-
-
36549091139
-
-
(d) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
59
-
-
0000712790
-
-
Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499.
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 499
-
-
Gill, P.M.W.1
Johnson, B.G.2
Pople, J.A.3
Frisch, M.J.4
-
60
-
-
25044455217
-
-
(a) Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
61
-
-
0001006433
-
-
(b) Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 275.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 275
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
62
-
-
0004214970
-
-
(c) Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 281.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 281
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
64
-
-
84987097935
-
-
(a) Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quant. Chem. 1978, 14, 545.
-
(1978)
Int. J. Quant. Chem.
, vol.14
, pp. 545
-
-
Pople, J.A.1
Krishnan, R.2
Schlegel, H.B.3
Binkley, J.S.4
-
66
-
-
36549098398
-
-
(c) Scuseria, G. E.; Jansen, C. L.; Schaefer III, H. F. J. Chem. Phys. 1988, 89, 7382.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7382
-
-
Scuseria, G.E.1
Jansen, C.L.2
Schaefer III, H.F.3
-
68
-
-
0011682081
-
-
(d) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
69
-
-
8944254175
-
-
note
-
For systems of this size the MP2 optimizations are about 1.5 times slower than the corresponding Becke3LYP computations (HP735 workstation). However, the MP4SDTQ and CCSD(T) single point calculations are 20 to 75 times more expensive than similar DFT computations with the same basis sets.
-
-
-
-
70
-
-
36148995600
-
-
(a) Reed, A. E.; Weinstock, R. B.; Weinhold, F. 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
-
72
-
-
0011083499
-
-
(c) Reed, A. E.; Curtis, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtis, L.A.2
Weinhold, F.3
-
74
-
-
8944224470
-
-
note
-
2XO isomers change by 0-3 kcal/mol (Tables 1 and 2); this has no influence on the trends or the interpretation. Therefore, the ZPE was not included in the calculation of the reaction energies 1 and 2.
-
-
-
-
77
-
-
0001549173
-
-
2X=O/trans-HXOH energy differences are (in kcal/mol. no ZPE correction, Table 1): C 52.60, Si -3.11, Ge -31.59, Sn -51.49, nonrelativistic Pb -53.43, Pb -72.41. See also: Grev, R. S.; Schaefer III, H. F. Organometallics 1992, 11, 3489.
-
(1992)
Organometallics
, vol.11
, pp. 3489
-
-
Grev, R.S.1
Schaefer III, H.F.2
-
80
-
-
0001682623
-
-
2Ge=O: Khabashesku, V. N.; Kerzina, Z. A.; Boganov, S. E.; Nefedov, O. M. In IX International Symposium on Organosilicon Chemistry, Edinburgh, 1990; Abst. P. 8.25.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 8118
-
-
Withnall, R.1
Andrews, L.2
-
81
-
-
0001682623
-
-
Edinburgh, Abst. P. 8.25
-
2Ge=O: Khabashesku, V. N.; Kerzina, Z. A.; Boganov, S. E.; Nefedov, O. M. In IX International Symposium on Organosilicon Chemistry, Edinburgh, 1990; Abst. P. 8.25.
-
(1990)
IX International Symposium on Organosilicon Chemistry
-
-
Khabashesku, V.N.1
Kerzina, Z.A.2
Boganov, S.E.3
Nefedov, O.M.4
-
83
-
-
8944223937
-
-
note
-
A referee suggested that the X=O π bond energies might be evaluated from the trimerization energies. Although this is an interesting suggestion, the energies obtained by this procedure (C=O: 72 kcal/mol, Si=O: 44 kcal/mol) strongly deviate from π bond estimates obtained from other, more general procedures (C=O: 98 kcal/mol, Si=O: 55 kcal/mol), see ref 16b. Obviously, the involvement of the σ system (Table 3) is not negligible.
-
-
-
-
86
-
-
0008845023
-
Electronegativity
-
Springer Verlag: Berlin
-
(b) Electronegativity. In Structure and Bonding; Sen, K. D., Ed.; Springer Verlag: Berlin, 1987; Vol. 66.
-
(1987)
Structure and Bonding
, vol.66
-
-
Sen, K.D.1
-
90
-
-
8944250168
-
-
note
-
As Kutzelnigg pointed out in ref 15, π bonds formed by pure heavy element p orbitals are far less favorable than σ bonds with s contributions. However, an s lone pair fas in the divalent isomers) is even more favorable, since the electrons are not shared with other atoms.
-
-
-
-
91
-
-
36549092212
-
-
1.30). The NPA Pb-R bond orders increase (Table 4), while the Pb-R distances decrease (R = H: 3-7 pm Table 3), see: Schwerdtfeger, P.; Silberbach, M.; Miehlich, B. J. Chem. Phys. 1989, 90, 762.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 762
-
-
Schwerdtfeger, P.1
Silberbach, M.2
Miehlich, B.3
-
92
-
-
0041648829
-
-
(a) Sheridan, R. S.; Moss, R. A.; Wilk, B. K.; Shen, S.; Wlostowski, M.; Kesselmayer, M. A.; Subramanian, R.; Kmiecik-Lawrynowicz, G.; Krogh-Jespersen, K. J. Am. Chem. Soc. 1988, 110, 7563.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7563
-
-
Sheridan, R.S.1
Moss, R.A.2
Wilk, B.K.3
Shen, S.4
Wlostowski, M.5
Kesselmayer, M.A.6
Subramanian, R.7
Kmiecik-Lawrynowicz, G.8
Krogh-Jespersen, K.9
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