-
2
-
-
0030583053
-
-
Schleyer, P. v. R.; Kapp, J. Chem. Phys. Lett. 1996, 255, 363. Kudo, H. Nature 1992, 355, 432.
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 363
-
-
Schleyer, P.V.R.1
Kapp, J.2
-
3
-
-
0001356488
-
-
Schleyer, P. v. R.; Kapp, J. Chem. Phys. Lett. 1996, 255, 363. Kudo, H. Nature 1992, 355, 432.
-
(1992)
Nature
, vol.355
, pp. 432
-
-
Kudo, H.1
-
6
-
-
0001296352
-
-
and references therein
-
(b) Magnusson, E. J. Am. Chem. Soc. 1990, 112, 7940-7951 and references therein.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 7940-7951
-
-
Magnusson, E.1
-
8
-
-
0032569184
-
-
(b) Dobado, J. A.; Martinez-Garcia, H.; Molina, J. M.; Sundberg, M. R. J. Am. Chem. Soc. 1998, 120, 8461-8471.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 8461-8471
-
-
Dobado, J.A.1
Martinez-Garcia, H.2
Molina, J.M.3
Sundberg, M.R.4
-
9
-
-
0002251123
-
-
Musher, J. I. Angew. Chem. 1969, 81, 68; Angew. Chem., Int. Ed. Engl. 1969, 8, 54. Pimentel, G. C. J. Chem. Phys. 1951, 19, 446. Hach, R. J.; Rundle, R. E. J. Am. Chem. Soc. 1951, 73, 4321.
-
(1969)
Angew. Chem.
, vol.81
, pp. 68
-
-
Musher, J.I.1
-
10
-
-
67650452125
-
-
Musher, J. I. Angew. Chem. 1969, 81, 68; Angew. Chem., Int. Ed. Engl. 1969, 8, 54. Pimentel, G. C. J. Chem. Phys. 1951, 19, 446. Hach, R. J.; Rundle, R. E. J. Am. Chem. Soc. 1951, 73, 4321.
-
(1969)
Angew. Chem., Int. Ed. Engl.
, vol.8
, pp. 54
-
-
-
11
-
-
0040051773
-
-
Musher, J. I. Angew. Chem. 1969, 81, 68; Angew. Chem., Int. Ed. Engl. 1969, 8, 54. Pimentel, G. C. J. Chem. Phys. 1951, 19, 446. Hach, R. J.; Rundle, R. E. J. Am. Chem. Soc. 1951, 73, 4321.
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 446
-
-
Pimentel, G.C.1
-
12
-
-
0342280377
-
-
Musher, J. I. Angew. Chem. 1969, 81, 68; Angew. Chem., Int. Ed. Engl. 1969, 8, 54. Pimentel, G. C. J. Chem. Phys. 1951, 19, 446. Hach, R. J.; Rundle, R. E. J. Am. Chem. Soc. 1951, 73, 4321.
-
(1951)
J. Am. Chem. Soc.
, vol.73
, pp. 4321
-
-
Hach, R.J.1
Rundle, R.E.2
-
13
-
-
0004009372
-
-
John Wiley & Sons: New York
-
Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 6th ed.; John Wiley & Sons: New York, 1999; pp 136-149, 191-192, and 382-383.
-
(1999)
Advanced Inorganic Chemistry, 6th Ed.
, pp. 136-149
-
-
Cotton, F.A.1
Wilkinson, G.2
-
18
-
-
0343799576
-
-
Revision B1I; Gaussian, Inc.: Pittsburgh
-
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. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision B1I; Gaussian, Inc.: Pittsburgh, 1995.
-
(1995)
Gaussian
, vol.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.J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
19
-
-
0001006433
-
-
(a) Frisch, M. J.; Head-Gordon, M.; Pople, J. J. A. Chem. Phys. Lett. 1990, 166, 275-281.
-
(1990)
J. A. Chem. Phys. Lett.
, vol.166
, pp. 275-281
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.3
-
21
-
-
26844534384
-
-
(a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
24
-
-
4143095330
-
-
(b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, J. R. J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning T.H., Jr.2
Harrison, J.R.3
-
27
-
-
0011682081
-
-
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
-
29
-
-
36449007061
-
-
Petersson, G. A.; Tensfeldt, T. G.; Montgomery, J. A., Jr. J. Chem. Phys. 1991, 94, 6091.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6091
-
-
Petersson, G.A.1
Tensfeldt, T.G.2
Montgomery J.A., Jr.3
-
30
-
-
0041401966
-
-
Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
31
-
-
0011083499
-
-
(a) 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
-
32
-
-
0003594006
-
-
Theoretical Chemistry Institute, University of Wisconsin at Madison: Madison, WI
-
(b) Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 3.1; Theoretical Chemistry Institute, University of Wisconsin at Madison: Madison, WI, 1992.
-
(1992)
NBO 3.1
-
-
Glendening, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weinhold, F.4
-
36
-
-
33645921367
-
-
Marsh, C. M. B.; Hamilton, T. P.; Xie, Y.; Schaefer, H. F., III. J. Chem. Phys. 1992, 96, 5310-5317.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 5310-5317
-
-
Marsh, C.M.B.1
Hamilton, T.P.2
Xie, Y.3
Schaefer H.F. III4
-
39
-
-
33947315820
-
-
Henrickson, C. H.; Duffy, D.; Eyman, D. P. Inorg. Chem. 1968, 7, 1047.
-
(1968)
Inorg. Chem.
, vol.7
, pp. 1047
-
-
Henrickson, C.H.1
Duffy, D.2
Eyman, D.P.3
-
41
-
-
0342494313
-
-
3 from the solid phase of only 26.3 kcal/mol has been reported: Nechiporenko, G. N.; Petukhova, L. B.; Rozenberg, A. S. Izv. Akad. Nauk SSSR, Ser. Khim. 1975, 8, 1697.
-
(1975)
Izv. Akad. Nauk SSSR, Ser. Khim.
, vol.8
, pp. 1697
-
-
Nechiporenko, G.N.1
Petukhova, L.B.2
Rozenberg, A.S.3
-
42
-
-
0343363685
-
-
note
-
e = 31.1 kcal/mol at the MP4(SDTQ)/cc-pVTZ level, 31.0 kcal/ mol at the MP4(SDTQ) level with the cc-pVTZ basis set without d-type functions on H).
-
-
-
-
44
-
-
36749108488
-
-
Thorne, L. R.; Suenram, R. D.; Lovas, F. J. J. Chem. Phys. 1983, 78, 167.
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 167
-
-
Thorne, L.R.1
Suenram, R.D.2
Lovas, F.J.3
-
46
-
-
0000223620
-
-
Almenningen, A.; Gundersen, G.; Haugen, T.; Haaland, A. Acta Chem. Scand. 1972, 26, 3928.
-
(1972)
Acta Chem. Scand.
, vol.26
, pp. 3928
-
-
Almenningen, A.1
Gundersen, G.2
Haugen, T.3
Haaland, A.4
-
47
-
-
0041029914
-
-
Muller, J.; Ruschewitz, U.; Indris, O.; Hartwig, H.; Stahl, W. J. Am. Chem. Soc. 1999, 121, 4647-4652.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 4647-4652
-
-
Muller, J.1
Ruschewitz, U.2
Indris, O.3
Hartwig, H.4
Stahl, W.5
-
48
-
-
0001301659
-
-
Heitsch, C. W.; Nordman, C. E.; Perry, R. W. Inorg. Chem. 1963, 2, 508.
-
(1963)
Inorg. Chem.
, vol.2
, pp. 508
-
-
Heitsch, C.W.1
Nordman, C.E.2
Perry, R.W.3
-
51
-
-
0342928453
-
-
Polarization functions in the N basis sets were kept, as they are important for the description of the (lone pair of the) ammonia ligand: Body, R. G.; McClure, D. S.; Clementi, E. J. Chem. Phys. 1968, 49, 4916.
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4916
-
-
Body, R.G.1
McClure, D.S.2
Clementi, E.3
-
52
-
-
0000189651
-
-
2. B3LYP: (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
-
(1993)
Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.J.1
-
53
-
-
0345491105
-
-
(b) 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
-
54
-
-
0000843682
-
-
Cooper, D. L.; Cunningham, T. P.; Gerratt, J.; Karadakov, P. B.; Raimondi, M. J. Am. Chem. Soc. 1994, 116, 4414-4426.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 4414-4426
-
-
Cooper, D.L.1
Cunningham, T.P.2
Gerratt, J.3
Karadakov, P.B.4
Raimondi, M.5
-
56
-
-
0032508931
-
-
Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 11439-11448.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 11439-11448
-
-
Bettinger, H.F.1
Schleyer, P.V.R.2
Schaefer, H.F.3
-
57
-
-
0342928452
-
-
See ref 43, refs 99-109 therein
-
See ref 43, refs 99-109 therein.
-
-
-
-
59
-
-
0001524348
-
-
Schleyer, P. v. R., Ed.; John Wiley & Sons: New York
-
Goodman, L.; Pophristic, V. in Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; John Wiley & Sons: New York, 1998; Vol. 4, pp 2525-2541.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2525-2541
-
-
Goodman, L.1
Pophristic, V.2
-
60
-
-
0003516749
-
-
Pauling electronegativities from Table 14.4, p 941, Oxford University Press: Oxford
-
Pauling electronegativities from Table 14.4, p 941, in Atkins, P. Physical Chemistry, Oxford University Press: Oxford, 1997.
-
(1997)
Physical Chemistry
-
-
Atkins, P.1
-
61
-
-
0343799574
-
-
note
-
3 unit is only -0.01.
-
-
-
-
64
-
-
0000010511
-
-
Jonas, V.; Frenking, G.; Reetz, M. T. J. Am. Chem. Soc. 1994, 116, 8741-8753.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 8741-8753
-
-
Jonas, V.1
Frenking, G.2
Reetz, M.T.3
-
65
-
-
0003998388
-
-
Lide, D. R., Ed.; CRC Press: Boca Raton, FL
-
CRC Handbook of Chemistry and Physics, 71st ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1990; pp 9-6.
-
(1990)
CRC Handbook of Chemistry and Physics, 71st Ed.
, pp. 9-16
-
-
-
67
-
-
0342494312
-
-
note
-
- ion.
-
-
-
-
68
-
-
0041160200
-
-
Atwood, J. L.; Butz, K. W.; Gardiner, M. G.; Jones, C.; Koutsantonis, G. A.; Raston, C. L., Robinson, K. D. Inorg. Chem. 1993, 32, 3482-3487.
-
(1993)
Inorg. Chem.
, vol.32
, pp. 3482-3487
-
-
Atwood, J.L.1
Butz, K.W.2
Gardiner, M.G.3
Jones, C.4
Koutsantonis, G.A.5
Raston, C.L.6
Robinson, K.D.7
-
70
-
-
84882682625
-
-
Wang, P.; Zhang, Y.; Glaser, R.; Reed, A. E.; Schleyer, P. v. R.; Streitwieser, A. J. Am. Chem. Soc. 1991, 113, 55-64.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 55-64
-
-
Wang, P.1
Zhang, Y.2
Glaser, R.3
Reed, A.E.4
Schleyer, P.V.R.5
Streitwieser, A.6
|