-
2
-
-
0002095379
-
-
See also the discussion in ref 2, chapter 6, and further references therein. (b) Cohen, M. D.; Schmidt G. M. J.; Sonntag, F. I. J. Chem. Soc. 1964, 2000. (c) Schmidt, G. M. J. J. Chem. Soc. 1964, 2014.
-
(1964)
J. Chem. Soc.
, pp. 2000
-
-
Cohen, M.D.1
Schmidt, G.M.J.2
Sonntag, F.I.3
-
3
-
-
0000909298
-
-
See also the discussion in ref 2, chapter 6, and further references therein. (b) Cohen, M. D.; Schmidt G. M. J.; Sonntag, F. I. J. Chem. Soc. 1964, 2000. (c) Schmidt, G. M. J. J. Chem. Soc. 1964, 2014.
-
(1964)
J. Chem. Soc.
, pp. 2014
-
-
Schmidt, G.M.J.1
-
5
-
-
0000653619
-
-
(a) Price, S. L.; Stone, A. J.; Lucas, J.; Rowland, R. S.; Thomleyt, A. E. J. Am. Chem. Soc. 1994, 116, 4910.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 4910
-
-
Price, S.L.1
Stone, A.J.2
Lucas, J.3
Rowland, R.S.4
Thomleyt, A.E.5
-
7
-
-
0000516245
-
-
Ramasubbu, N.; Parthasarathy, R.; Murray-Rust, P. J. Am. Chem. Soc. 1986, 108, 4308.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 4308
-
-
Ramasubbu, N.1
Parthasarathy, R.2
Murray-Rust, P.3
-
8
-
-
0030567353
-
-
Lommerse, J. P. M.; Stone, A. J.; Taylor, R.; Allen, F. H. J. Am. Chem. Soc. 1996, 118, 3108.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 3108
-
-
Lommerse, J.P.M.1
Stone, A.J.2
Taylor, R.3
Allen, F.H.4
-
13
-
-
0000243556
-
-
(a) Brammer, L.; Bruton, E. A.; Sherwood, P. Cryst. Growth Des. 2001, 1, 277.
-
(2001)
Cryst. Growth Des.
, vol.1
, pp. 277
-
-
Brammer, L.1
Bruton, E.A.2
Sherwood, P.3
-
14
-
-
0000789060
-
-
(b) Aullón, G.; Bellamy, D.; Brammer, L.; Bruton, E. A.; Orpen, A. G. Chem. Commun. 1998, 653.
-
(1998)
Chem. Commun.
, pp. 653
-
-
Aullón, G.1
Bellamy, D.2
Brammer, L.3
Bruton, E.A.4
Orpen, A.G.5
-
15
-
-
0034658046
-
-
(a) Corradi, E.; Meille, S. V.; Messina, M. T.; Metrangolo, P. Resnati, G. Angew. Chem., Int. Ed. 2000, 39, 1782.
-
(2000)
Angew. Chem., Int. Ed.
, vol.39
, pp. 1782
-
-
Corradi, E.1
Meille, S.V.2
Messina, M.T.3
Metrangolo, P.4
Resnati, G.5
-
17
-
-
0000867567
-
-
(c) Bailey Walsh, R.; Padgett, C. W.; Metrangolo, P.; Resnati, G.; Hanks, T. W.; Pennington, W. T. Cryst. Growth Des. 2001, 1, 165.
-
(2001)
Cryst. Growth Des.
, vol.1
, pp. 165
-
-
Bailey Walsh, R.1
Padgett, C.W.2
Metrangolo, P.3
Resnati, G.4
Hanks, T.W.5
Pennington, W.T.6
-
18
-
-
0037161711
-
-
(d) Thallapally, P. K.; Desiraju, G. R.; Bagieu-Beucher, M.; Masse, R.; Bourgogne, C.; Nicoud, J.-F. Chem. Commun. 2002, 1052.
-
(2002)
Chem. Commun.
, pp. 1052
-
-
Thallapally, P.K.1
Desiraju, G.R.2
Bagieu-Beucher, M.3
Masse, R.4
Bourgogne, C.5
Nicoud, J.-F.6
-
20
-
-
0037117612
-
-
(a) Brammer, L.; Swearingen, J. K.; Bruton, E. A.; Sherwood, P. Proc. Nat. Acad. Sci., U.S.A. 2002, 99, 4956.
-
(2002)
Proc. Nat. Acad. Sci., U.S.A.
, vol.99
, pp. 4956
-
-
Brammer, L.1
Swearingen, J.K.2
Bruton, E.A.3
Sherwood, P.4
-
24
-
-
3042700241
-
-
Logothetis, T. A.; Meyer, F.; Metrangolo, P.; Pilati, T.; Resnati, G. New J. Chem. 2004, 28, 760.
-
(2004)
New J. Chem.
, vol.28
, pp. 760
-
-
Logothetis, T.A.1
Meyer, F.2
Metrangolo, P.3
Pilati, T.4
Resnati, G.5
-
25
-
-
3042756964
-
-
(a) Brammer, L.; Mínguez Espallargas, G.; Adams, H. CrystEngComm 2003, 5, 343.
-
(2003)
CrystEngComm
, vol.5
, pp. 343
-
-
Brammer, L.1
Mínguez Espallargas, G.2
Adams, H.3
-
26
-
-
0038586495
-
-
(b) Willett, R. D.; Awwadi, F.; Butcher, R.; Haddad, S.; Twamley, B. Cryst. Growth Des. 2003, 3, 301.
-
(2003)
Cryst. Growth Des.
, vol.3
, pp. 301
-
-
Willett, R.D.1
Awwadi, F.2
Butcher, R.3
Haddad, S.4
Twamley, B.5
-
29
-
-
0004150157
-
-
Bruker Analytical X-Ray Instruments, Inc.
-
SHELXTL 5.1; Bruker Analytical X-Ray Instruments, Inc., 1998.
-
(1998)
SHELXTL 5.1
-
-
-
32
-
-
0003394269
-
-
GAMESS-UK is a package of ab initio programs written by Guest, M. F.; van Lenthe, J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P. with contributions from Amos, R. D.; Buenker, R. J.; van Dam, H. J. J.; Dupuis, M.; Handy, N. C.; Hillier, I. H.; Knowles, P. J.; Bonacic-Koutecky, V.; von Niessen, W.; Harrison, R. J.; Rendell, A. P.; Saunders: V. R.; Stone, A. J.; de Vries, A. H. The package is derived from the original GAMESS code due to Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
-
GAMESS-UK Is a Package of Ab Initio Programs
-
-
Guest, M.F.1
Van Lenthe, J.H.2
Kendrick, J.3
Schoffel, K.4
Sherwood, P.5
Amos, R.D.6
Buenker, R.J.7
Van Dam, H.J.J.8
Dupuis, M.9
Handy, N.C.10
Hillier, I.H.11
Knowles, P.J.12
Bonacic-Koutecky, V.13
Von Niessen, W.14
Harrison, R.J.15
Rendell, A.P.16
Saunders, V.R.17
Stone, A.J.18
De Vries, A.H.19
-
33
-
-
84913430917
-
-
Program No. QG01 (GAMESS)
-
GAMESS-UK is a package of ab initio programs written by Guest, M. F.; van Lenthe, J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P. with contributions from Amos, R. D.; Buenker, R. J.; van Dam, H. J. J.; Dupuis, M.; Handy, N. C.; Hillier, I. H.; Knowles, P. J.; Bonacic-Koutecky, V.; von Niessen, W.; Harrison, R. J.; Rendell, A. P.; Saunders: V. R.; Stone, A. J.; de Vries, A. H. The package is derived from the original GAMESS code due to Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
-
(1980)
NRCC Software Catalog
, vol.1
-
-
Dupuis, M.1
Spangler, D.2
Wendoloski, J.3
-
34
-
-
33751157732
-
-
and references therein
-
(a) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623, and references therein.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
35
-
-
0031576963
-
-
(b) GAMESS-UK uses the VWN 3 (RPA-type) parametrization; for details on this issue see: Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345.
-
(1997)
Chem. Phys. Lett.
, vol.268
, pp. 345
-
-
Hertwig, R.H.1
Koch, W.2
-
36
-
-
17744393595
-
-
note
-
All basis sets and ECP data were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
-
-
-
-
37
-
-
0004067957
-
-
Schaefer, H. F., III. Ed.; Plenum Press: New York
-
Dunning, T. H., Jr.; Hay, P. J. In Methods of Electronic Structure Theory, Vol. 2; Schaefer, H. F., III. Ed.; Plenum Press: New York, 1977.
-
(1977)
Methods of Electronic Structure Theory
, vol.2
-
-
Dunning Jr., T.H.1
Hay, P.J.2
-
41
-
-
0035975473
-
-
Check, C. E.; Faust, T. O.; Bailey, J. M.; Wright, B. J.; Gilbert, T. M.; Sunderlin, L. S. J. Phys. Chem. A 2001, 105, 8111.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 8111
-
-
Check, C.E.1
Faust, T.O.2
Bailey, J.M.3
Wright, B.J.4
Gilbert, T.M.5
Sunderlin, L.S.6
-
42
-
-
34249919893
-
-
and references therein
-
Sadlej, A. J. Theor. Chim. Acta 1992, 81, 45, and references therein.
-
(1992)
Theor. Chim. Acta
, vol.81
, pp. 45
-
-
Sadlej, A.J.1
-
43
-
-
17744380377
-
-
note
-
Although Z′ = 1 for 3a, there the asymmetric unit comprises two independent half molecules, each situated at an inversion centre. For all other structures reported herein, Z′ = 0.5.
-
-
-
-
46
-
-
2242428043
-
-
Aakeröy, C. B.; Beatty, A. M.; Helfrich, B. A. J. Am. Chem. Soc. 2002, 124, 14425.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 14425
-
-
Aakeröy, C.B.1
Beatty, A.M.2
Helfrich, B.A.3
-
47
-
-
37049079749
-
-
This resembles the situation reported by Desiraju for C-X⋯X′-C interactions in which X ≠ X′, wherein typically a near linear angle is observed at the heavier (more electrophilic) halogen and a markedly bent angle at the lighter (more nucleophilic) halogen. See: Pedireddi, V. R.; Reddy, D. S.; Goud, B. S.; Craig, D. C.; Rae, A. D.; Desiraju, G. R. J. Chem. Soc., Perkin Trans. 2 1994, 2353.
-
(1994)
J. Chem. Soc., Perkin Trans. 2
, pp. 2353
-
-
Pedireddi, V.R.1
Reddy, D.S.2
Goud, B.S.3
Craig, D.C.4
Rae, A.D.5
Desiraju, G.R.6
-
48
-
-
0032790258
-
-
Allen, F. H.; Motherwell, W. D. S.; Raithby, P. R.; Shields, G. R.; Taylor, R. New J. Chem. 1999, 23, 25.
-
(1999)
New J. Chem.
, vol.23
, pp. 25
-
-
Allen, F.H.1
Motherwell, W.D.S.2
Raithby, P.R.3
Shields, G.R.4
Taylor, R.5
-
49
-
-
0033452713
-
-
- interactions: (a) Freytag, M.; Jones, P. G. Ahrens, B.; Fischer, A. K. New J. Chem. 1999, 23, 1137.
-
(1999)
New J. Chem.
, vol.23
, pp. 1137
-
-
Freytag, M.1
Jones, P.G.2
Ahrens, B.3
Fischer, A.K.4
-
53
-
-
17744399672
-
-
note
-
Note that the translation between rings is not normal to the ring planes but rather along the centroid-centroid vector, which is inclined to the normal of ring plane(s) at the offset angle (see Table 2).
-
-
-
-
54
-
-
0032766231
-
-
Aakeröy, C. B.; Evans, T. A.; Seddon, K. R.; Pálinkó, I. New J. Chem. 1999, 23, 145.
-
(1999)
New J. Chem.
, vol.23
, pp. 145
-
-
Aakeröy, C.B.1
Evans, T.A.2
Seddon, K.R.3
Pálinkó, I.4
-
56
-
-
0011430630
-
-
(a) McBride, M. T.; Luo, T.-J. M.; Palmore, G. T. Cryst. Growth Des. 2001, 1, 39.
-
(2001)
Cryst. Growth Des.
, vol.1
, pp. 39
-
-
McBride, M.T.1
Luo, T.-J.M.2
Palmore, G.T.3
-
58
-
-
3242882630
-
-
Banerjee, R.; Desiraju, G. R.; Mondal, R.; Howard, J. A. K. Chem. Eur. J. 2004, 10, 3373.
-
(2004)
Chem. Eur. J.
, vol.10
, pp. 3373
-
-
Banerjee, R.1
Desiraju, G.R.2
Mondal, R.3
Howard, J.A.K.4
|