Molecules and Models: The molecular structures of main group element compounds

Molecules and Models: The Molecular Structures of Main Group Element Compounds

Volumn , Issue , 2008, Pages 1-336

  Haaland, Arne ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

Atoms; Bonding models; Hydrogen; Main group elements; One electron atoms; Poly electron atoms; Two electron atoms

Indexed keywords

EID: 84922568846     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1093/acprof:oso/9780199235353.001.0001     Document Type: Book

References (172)

1. L. G. Vanquickenborn, K. Pierloot, and D. Devoghel, Inorg. Chem., 1989, 28, 1805
2. J. Chem. Ed., 1994, 71, 469.
3. C. E. Moore, Atomic Energy Levels, National Bureau of Standards, Circular 467, Washington, 1949.
4. L. C. Allen, J. Am. Chem. Soc., 1989, 111, 9003;
5. J. B. Mann, T. L. Meek and L. C. Allen, J. Am. Chem. Soc., 2000, 122, 2780.
6. Electron affinities have been taken from H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data, 1985, 14, 731
7. (Ge and Sn) from W. E. Dasent, Inorganic Energetics, Cambridge University Press, 1982.
8. Recommended values for the polarizability volumes of gaseous atoms have been taken from T. M. Miller and B. Bederson, Adv. At. Mol. Phys, 1977, 13, 1;
9. S. Hati, B. Datta and D. Datta, J. Phys. Chem., 1996, 100, 19808.
10. P. Laszlo, Angew. Chem Int. Ed. Engl., 39 (2000) 2071.
11. E. Matito, J. Poater, F. M. Bickelhaupt, and M. Sola, J. Phys. Chem. B, 110 (2006) 7189 and references therein.
12. A. Haaland, Angew. Chem. Int. Ed. Engl., 28 (1989) 992.
13. G. Parkin, J. Chem. Ed., 83 (2006) 791.
14. G. Merino, V. I. Bakmutov, and A. Vela, J. Phys. Chem., A 106 (2002) 8491.
15. W. T. Klooster, T. F. Koetzle, P. E. M. Siegbahn, T. B. Richardson, and R. H. Crabtree, J. Am. Chem. Soc., 121 (1999) 6337.
16. E. N. Guryanova, I. P. Goldshtein, and I. P. Romm, The Donor-Acceptor Bond, John Wiley & Sons, New York, 1975.
17. F. Bessac and G. Frenking, Inorg. Chem., 45 (2006) 6956.
18. Electric dipole moments, bond distances, vibrational frequencies and dissociation energies from K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand, New York 1979.
19. P. Brunner and M. Karplus, J. Chem. Phys., 58 (1973) 3903.
20. B. Trembley, L. Manceron, P. Roy, A.-M. LeQuére and D. Roy, Chem. Phys. Lett., 228 (1994) 410.
21. J. Modisette, L. Lou and P. Nordlander, J. Chem. Phys., 101 (1994) 8903.
22. The ionic radii in Table 5.3 have been taken from R. D. Shannon, Acta Cryst., A32 (1976) 751.
23. S. Hati, B. Datta and D. Datta., J. Phys. Chem., 100 (1996) 19808.
24. R. H. Huang, D. L. Ward, M. E. Kuchenmeister and J. L. Dye, J. Am. Chem. Soc., 109 (1987) 5561.
25. Thermochemical data for calculation of standard dissociation energies at 298 K have been taken from NIST-JANAF Thermochemical Tables, fourth edition, M. W. Chase, Jr., Ed., J. Phys. Chem. Ref. Data, Monograph No. 9, 1998.
26. Most of the data derived from spectroscopic measurements have been taken from K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand, New York, 1979.
27. Some values for equilibrium bond distances and dissociation energies of dialkalimetal molecules have been taken from G. Dotelli, E. Lombardi and L. Jansen, J. Mol. Struct. (Theochem), 276 (1992) 159.
28. The information about the number of vibrational levels of 1H2 and 1H2H is found in W. Kolos, K. Szalewicz and H. J. Monkhorst, J. Chem. Phys., 84 (1968) 3278.
29. B. J. Ransil, Rev. Mod. Phys., 32 (1960) 239.
30. V. E. Bondybey, Chem. Phys. Letters, 109 (1984) 436.
31. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand, New York, 1979.
32. R. J. Celotta, R. A. Bennet, J. L. Hall, M. W. Siegel, and J. Levine, Phys. Rev., A 6 (1972) 631.
33. R. A. Aziz, W. J. Heath, and A. R. Allnatt, Chem. Phys. 78 (1983) 295.
34. T. A. Halgren, J. Am. Chem. Soc., 114 (1992) 7827.
35. M. Waldmann and A. T. Hagler, J. Comput. Chem., 9 (1993) 1077.
36. B. P. Reid, M. J. O'Loughlin, and R. K. Sparks, J. Chem. Phys., 83 (1985) 5656.
37. F. Luo, C. F. Giese, W. R. Gentry, J. Chem. Phys., 104 (1996) 1151.
38. S. C. Greer and L. Meyer, Angew. Phys. 27 (1969) 198.
39. A. Bondi, J. Phys. Chem., 68 (1964) 441.
40. M. C. Bellissent-Funel, U. Buontempo, A. Filabozzi, C. Petrillo, and F. P. Ricci, Phys. Rev. B, 45 (1992) 4605.
41. J. I. Petz, J. Chem. Phys., 43 (1965) 2238.
42. G. N. Lewis, J. Am. Chem. Soc. 38 (1916) 762.
43. D. R. Bates, K. Ledsham, A. L. Stewart, Phil. Trans. Roy. Soc. London, 246 (1953) 215.
44. B. N. Dickinson, J. Chem. Phys., 1 (1933) 317.
45. M. Trefler, H. P. Gush, Phys. Rev. Lett., 20 (1968) 703.
46. D. J. Shorokhov and A. Haaland, unpublished results. The calculations were carried out with the GAUSSIAN program package with a standard STO 3G basis.
47. G. Eickerling, T. Strenalyuk and A. Haaland, unpublished results. The electron densities have been calculated for the optimized structures at the B3LYP/6-311++G** level using the GAUSSIAN program package. Topological analysis of the electron densities were carried out using the AIMPAC program, J. R. Cheseman, T. A. Keith, and R. F. W. Bader, McMaster University, Ontario, 1994.
48. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem Rev. 88 (1988) 899.
49. F. Weinhold and C. R. Landis, Valency and Bonding, Cambridge University Press, Cambridge, 2005.
50. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
51. W. L. Meerts, F. H. de Leeuw, and A. Dymanus, Chem. Phys., 22 (1977) 319.
52. C. F. Matta and R. J. Gillespie, J. Chem. Ed., 79 (2002) 1141.
53. J. Koput, Chem. Phys. Lett., 320 (2000) 237.
54. O. Baum, S. Esser, N. Gierse, S. Bruenken, F. Lewen, J. Hahn, J. Gauss, S. Schlemmer, and T. F. Giesen, J. Mol. Struct., 795 (2006) 256.
55. For a discussion of alternative Lewis formulae see D. K. Straub, J. Chem. Ed., 72 (1995) 889.
56. The enthalpy of formation of OSF4(g) was taken from S. T. Arnold, T. M. Miller, and A. A. Viggiano, J. Phys. Chem. A, 106 (2002) 9900.
57. E. Kemnitz, C. Werner, and S. Trojanov, Acta Cryst, C52 (1996) 2665.
58. D. L. Fiacco, S. W. Hunt, and K. R. Leopold, J. Am. Chem. Soc., 124 (2002) 4504.
59. I. Taesler and I. Olovsson, J. Chem. Phys., 51 (1969) 4213.
60. The enthalpy of formation of hydroxylamine was taken from ,R. S. Saraf, W. J. Rogers, M. S. Mannan, M. B. Hall, and L. M. Thomson, J. Phys. Chem. A, 107 (2003) 1077.
61. The enthalpy of formation of nitrosyl hydride was taken from W. R. Anderson, Combustion and Flame, 117 (1999) 394.
62. E. Wade, J. I. Cline, K. T. Lorenz, C. Hayden, and D. W. Chandler, J. Chem. Phys., 116 (2002) 4755.
63. The enthalpy of formation of nitrogen trioxide was taken from H. F. Davis, B. Kim, H. S. Johnston, and Y. T. Lee, J. Phys. Chem., 97 (1993) 2172.
64. W. EisfeldandK. Morokuma, J. Chem. Phys., 113 (2000) 5587.
65. J. L. Domenech, A. M. Andrews, C. P. Belov, G. T. Fraser, and W. J. Lafferty, J. Chem. Phys., 100 (1994) 6993.
66. The enthalpy of formation of ONNO2 was taken from L. V. Gurvich, I. T. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, Hemisphere, New York, 1991.
67. F. R. Ornellas, S. M. Resende, F. B. C. Machado, and O. Roberto-Neto, J. Chem. Phys., 118 (2003) 4060.
68. C. W. Bauschlicher,A. Kormicki, and B. Roos, J. Am. Chem. Soc., 105 (1983) 745.
69. For the results of more recent calculations on N2O4 see S. S. Wesolowski, J. T. Fermann, T. D. Crawford, and H. F. Schaefer, J. Chem. Phys., 1997 (106) 7178 and references therein.
70. M. Tobita, S. A. Perera, M. Musial, R. J. Bartlett, M. Nooijen, and J. S. Lee, J. Chem. Phys., 119 (2003) 10713 and references therein.
71. NIST-JANAF Thermochemical Tables, Fourth Edition, M. W. Chase, Jr., Ed., J. Phys. Chem. Ref. Data, Monograph No. 9, 1998.
72. S. B. Hartley and J. C. McCoubrey, Nature, 198 (1963) 476.
73. Thermodynamic Properties of Specific Substances, V. P. Glushko Ed., NAUK Publishers, Moscow, 1978.
74. R. H. Blessing, Acta Cryst., B44 (1988) 334.
75. N. Hansen, H. Mäder, and F. Temps, Phys. Chem. Chem. Phys., 3 (2001) 50.
76. F. Ya. Kulba, Zh. Obshch. Khim., 24 (1954) 1700.
77. J. R. Flores and R. J. Gdanitz, J. Chem Phys., 123 (2005) 144316.
78. The AIM charges were obtained by analysis of electron densities calculated at the HF/6-311++G**//MP2/6-31G* level, K. B. Wiberg and P. R. Rablen, J. Am. Chem. Soc., 115 (1993) 614.
79. C. Léonard, S. Carter, and N. C. Handy, Chem. Phys. Letters, 370 (2003) 360.
80. D. J. Grant and D. A. Dixon, J. Phys. Chem. A, 110 (2006) 12955.
81. S. M. Godfrey, D. G. Kelly, C. A. McAuliffe, A. G. Mackie, R. G. Pritchard, and S. M. Watson, J. Chem. Soc. Chem. Commun., 1991, 1163.
82. G. L. Kok, Spectrochim. Acta, 30A (1974) 961.
83. R. S. Berry, J. Chem. Phys., 32 (1960) 933.
84. V. I. Tel'noi and M.S. Sheiman, Russ. Chem. Revs., 64 (1995) 309.
85. J. Koput and A. Wierbicki, J. Mol. Spectrosc., 99 (1983) 116.
86. See, for example N. A. Allinger, Molecular Mechanics, in Accurate Molecular Structures, A. Dominicano and I. Hargittai, Eds., International Union of Crystallography, Oxford University Press, 1992.
87. J. M. Flaud, C, Camy-Peyret, J. W. C. Johns, and B. Carli, J. Chem. Phys., 91 (1989) 1504.
88. E. Kraka, Y. He, and D. Cremer, J. Phys. Chem., 105 (2001) 3269.
89. D. Feller and D. A. Dixon, J. Phys. Chem., 107 (2003) 9641.
90. K. O. Christe, E. C. Curtis, and D. A. Dixon, J. Am. Chem. Soc., 115 (1993) 1520.
91. R. Marx, A. R. Mahjoub, K. Seppelt, and R. M. Ibberson, J. Chem. Phys., 101 (1994) 585.
92. R. J. Gillespie and I. Hargittai, The VSEPR Model of Molecular Geometry, Allyn and Bacon, Boston, 1991.
93. E. R. Waclawik and A. C. Legon, Phys. Chem. Chem. Phys., 1 (1999) 4695.
94. J.-W. Zou, Y.-J. Jiang, M. Guo, G.-X. Hu, B. Zhang, H.-C. Liu, and Q.-S. Yu, Chem. Eur. J., 11 (2005) 740.
95. O. Kh. Poleshchuk, V. Branchadell, B. Brycki, A. V. Fateev, and A. C. Legon, J. Mol. Struct., THEOCHEM, 760 (2006) 175.
96. S. E. Novick, K. C. Janda, and W. Klemperer, J. Chem. Phys., 65 (1976) 5115.
97. J. R. Pliego, S. M. Resende, and W. B. De Almeido, Theor. Chim. Acta, 93 (1996) 333 and references therein.
98. For a review of the gas phase structures of complexes of dihalogen molecules with electron donors see A. C. Legon, Angew. Chem. Int. Ed, 38 (1999) 2686.
99. R. Minkwitz and M. Berkei, Z. Naturforsch., 54b (1999) 1615.
100. H. Hartl, H. Bärnighausen, and J. Jander, Z. anorg. allg. Chemie, 357 (1968) 225.
101. K. A. Peterson and T. H. Dunning, J. Chem. Phys., 102 (1995) 2032.
102. E. J. Bohac, M. D. Marshall, and R. E. Miller, J. Chem. Phys., 96 (1992) 6681.
103. For a review of the gas phase structures hydrogen-bonded complexes of hydrogen halides see A. C. Legon, Angew. Chem. Int. Ed, 38 (1999) 2686.
104. M. W. Johnson, E. Sándor, and E. Arzi, Acta Cryst., B31 (1975) 1998.
105. Z. Kisiel, A. C. Legon, and D. C. Millen, Proc. Roy. Soc. (London), A 381 (1982) 419.
106. A. C. Legon, D. J. Millen, and H. M. North, Chem. Phys. Lett., 135 (1987) 303.
107. A. Alavi, R. M. Lynden-Bell, P. A. Willis, I. P. Swainson, and R. J. C. Brown, Can. J. Chem.,76 (1998) 1581.
108. N. W. Howard and A. C. Legon, J. Chem. Phys., 88 (1988) 4694.
109. G. Corongiu, D. Estrin, G. Murgia, L. Paglieri, L. Pisani, G. S. Valli, J. D. Watts, and E. Clementi, Int. J. Quant. Chem., 59 (1996) 119.
110. A. C. Legon and C. A. Rego, J. Chem. Phys., 90 (1989) 6867.
111. G. B. Bacskay and J. S. Craw, Chem. Phys. Lett., 221 (1994) 167.
112. C. S. Brauer, M. B. Craddock, J. Kilian, E. M. Grumstrup, M. C. Orilall, Y. Mo, J. Gao, and K. R. Leopold, J. Phys. Chem. A, 110 (2006) 10025.
113. J. A. Odutola and T. R. Dyke, J. Chem. Phys., 72 (1980) 5062.
114. S. S. Xantheas and T. H. Dunning, J. Chem. Phys., 99 (1993) 8774.
115. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys., 71 (1979) 2703.
116. J. Reimers, R. Watts, and M. Klein, Chem. Phys., 64 (1982) 95.
117. W. F. Kuhs and M. S. Lehmann, J. Phys. Chem., 87 (1983) 4312.
118. For a fuller discussion of the structure of liquid water see F. Franks, Water, The Royal Society of Chemistry, London, 1983.
119. E. R. Lippincott, R. R. Stromberg, W. H. Grant, and G. L. Cessac, Science, 164 (1969) 1482.
120. L. C. Allen and P. A. Kollman, Science, 167 (1970) 1443.
121. For a fuller account of the polywater affair see F. Franks, Polywater, The MIT Press, Cambridge, Mass., 1981.
122. F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, Interscience, New York, 1962.
123. N. Bartlett, Proc. Chem. Soc., 1962, 218.
124. J. J. Turner, and G. C. Pimentel, Science, 140 (1963) 974
125. D. R. MacKenzie, Science, 141 (1963) 1171.
126. L. Khriachtchev, M. Peterson, N. Runeberg, J. Lundell, and M. Räsänen, Nature, 406 (2000) 874.
127. For a fuller account of noble gas chemistry up to and including 1962 see P. Laszlo and G. J. Schrobilgen, Angew. Chem. Int. Ed. Engl., 27 (1988) 479.
128. D. A. Dixon, W. A. de Jong, K. A. Peterson, K. O. Criste, and G. J. Schroblingen, J. Am. Chem. Soc., 127 (2005) 8627.
129. M. Gerken, P. Hazendonk, J. Nieboer, and G. J. Schrobilgen, J. Fluorine Chem., 125 (2004) 1163.
130. J. K. Hovey and T. B. McMahon, J. Am. Chem. Soc., 108 (1986) 528.
131. H. J. Frohn, A. Klose, T. Schroer, G. Henkel, V. Buss, D. Opitz, and R. Vahrenhorst, Inorg. Chem., 37 (1998) 4884.
132. N. Moazzen-Ahmadi, E. Kelly, J. Schroderus, and V.-M. Horneman, J. Mol. Spect., 209 (2001) 228.
133. F. M. Bickelhaupt and E. J. Baerends, Angew. Chem. Int. Ed., 42 (2003) 4183 and references therein.
134. V. Pophristic and L. Goodman, Nature, 411 (2001) 565
135. F. Weinhold, Nature, 411 (2001) 539.
136. F. Lattanzi, C. Di Lauro, and V.-M. Hornemann, Mol. Phys., 104 (2006) 1795.
137. M. W. Schmidt, P. N. Truong, and M. S. Gordon, J. Am. Chem. Soc., 109 (1987) 5217.
138. R. A. Jackson, J. Organometal. Chem., 166 (1979) 17.
139. H. Jacobsen and T. Ziegler, J. Am. Chem. Soc., 116 (1994) 3667.
140. For two recent reviews of structure and bonding in dimetallenes see P. P. Power, J. Chem. Soc. Dalton Trans., (1998) 2939
141. M. Weidenbruch, Eur. J. Inorg. Chem., (1999) 373.
142. H. Grützmacher and T. F. Fässler, Chem. Eur. J., 6 (2000) 2317.
143. K. Kishikawa, N. Tokitoh, and R. Okazaki, Chem. Lett (1998) 239.
144. K. W. Zilm, G. A. Lawless, R. M. Merrill, J. M. Millar, and G. G. Webb, J. Am. Chem. Soc., 1987 (109) 7236.
145. R. S. Grev and H. F. Schaefer III, J. Chem. Phys., 97 (1992) 7990.
146. M. Bogey, H. Bolvin, M. Cordonnier, C. Demuynck, J. L. Destombes, and A. G. Császár, J. Chem. Phys., 100 (1994) 8614.
147. For a review of the structures of metal halides in the gas phase see M. Hargittai, Chem. Rev., 2000, 100, 2233.
148. D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. B. Bailey, K. L. Churney, and R. L. Nuttall, The NBS tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data, 11 (1982) Supplement No. 2.
149. I Barin, Thermochemical Data of Pure Substances, PARTS I AND II, VCH Publishers, Weinheim, 1989.
150. NIST-JANAF Thermochemical Tables, Fourth Edition, M. W. Chase, Jr., Ed., J. Phys. Chem. Ref. Data, Monograph No. 9, 1998.
151. C. E. More, Atomic Energy Levels, National Bureau of Standards, Circular 467, Washington, 1949.
152. V. P. Spiridonov, A. B. Altmann, A. G. Gershikov, and G. V. Romanov, Abstracts, Second Conference on the Determination of Molecular Structure by Microwave Spectroscopy and Electron Diffraction, Tübingen, 1980.
153. D. L. Hildenbrand, K. H. Lau, and J. W. Roos, J. Chem. Phys., 111 (1999) 1337.
154. M. Guido and G. Gigli, J. Chem. Phys., 65 (1976) 1397.
155. R. J. Gillespie and I Hargittai, The VSEPR Model for Molecular Geometry, Allyn and Bacon, Boston, 1991.
156. R. J. Gillespie and R. S. Nyholm, Quart. Rev. Chem. Soc., 11 (1957) 339
157. R. J. Gillespie and E. A. Robinson, Angew. Chem. Int. Ed. Engl., 35 (1996) 495.
158. M. Knaupp, P. v. R. Schleyer, H. Stoll, and H. Preuss, J. Am. Chem. Soc., 113 (1991) 6012.
159. A. Shayesteh, S. Yu, and P.F. Bernath, Chem. Eur. J. 2005, 11, 4709.
160. A Haaland, Organometallic Compounds of the Main Group Elements, in Stereochemical Applications of Gas-Phase Electron Diffraction, Part B, Structural Information for Selected Classes of Compounds, Eds. I. Hargittai and M. Hargittai, VCH Publishers, Weinheim, 1988.
161. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand, New York, 1979.
162. For discussions of relativistic effects see P. Pyykkö and J.-P. Desclaux, Accounts Chem. Res.,12 (1979) 267;
163. K. S. Pitzer, Accounts Chem. Res., 12 (1979) 271;
164. L. J. Norrby, J. Chem. Ed., 68 (1991) 110.
165. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand, New York, 1979.
166. A. Haaland, A. Hammel, K.-G. Martinsen, J. Tremmel, and H. V. Volden, J.C.S. Dalton, (1992), 2209 and references therein.
167. I Barin, Thermochemical Data of Pure Substances, PARTS I AND II, VCH Publishers, Weinheim, 1989.
168. Haaland, Organometallic Compounds of the Main Group Elements, in Stereochemical Applications of Gas-Phase Electron Diffraction, Part B, Structural Information for Selected Classes of Compounds, Eds. I. Hargittai and M. Hargittai, VCH Publishers, Weinheim, 1988.
169. G. Pilcher and H. A. Skinner, Thermochemistry of Organometallic Compounds, in F. R. Hartley and S. Patai, The Chemistry of the Metal-Carbon Bond, Wiley, New York, 1982.
170. C. W. Bauschlicher, J. Phys. Chem., 103 (1999) 6429.
171. D. L. Hildenbrand, J. Chem. Phys., 105 (1996) 10507.
172. 2 P (ground state) to 4P (valence state) excitation energies of the Group 13 elements were calculated from data in C. E. More, Atomic Energy Levels, National Bureau of Standards, Circular 467, Washington, 1949.