SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions

Physics and Chemistry of Minerals

Volumn 25, Issue 8, 1998, Pages 574-584

  Gibbs, G V ^a   Boisen, M B ^a   Hill, F C ^a   Tamada, O ^b   Downs, R T ^c  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b KYOTO UNIVERSITY   (Japan)

^c UNIVERSITY OF ARIZONA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDING; COESITE; CRYSTAL CHEMISTRY; ELECTRON; GERMANIUM; SILICATE;

EID: 0032461618     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002690050150     Document Type: Article

References (65)

1. Allen LC (1989) Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms. J Am Chem Soc 111:9003-9014
2. Allen LC (1994) Chemistry and electronegativity. Int J Quant Chem 49:253-277
3. Bader RFW (1990) Atoms in molecules Oxford Science Publications Oxford, UK
4. Bader RFW, Essén H (1984) The characterizations of atomic interactions. J Chem Phys 80:1943-1960
5. Biegler-König FW, Bader RFW, Tang TH (1982) Calculation of the average properties of atoms in molecules. II. J Comp Chem 13:317-328
6. Binggeli N, Troullier N, Luís Martins J, Chelikowsky JR (1991) Electronic properties of α-quartz under pressure. Am Phys Soc 44:4771-4777
7. Boisen MB, Gibbs GV (1987) A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crystals. Phys Chem Min 14:373-376
8. Boyd RJ, Edgecombe KE (1988) Atomic and group electronegativities from electron density distributions of molecules. J Am Chem Soc 110:4182-4186
9. Brown GE, Gibbs GV, Ribbe PH (1969) The nature and variation in length of the SiO and AlO bonds in framework silicates. Am Mineral 54:1044-1061
10. Brown ID, Shannon RD (1973) Empirical bond-strength bond-length curves for oxides. Acta Cryst A29:266-282
11. 7: ab initio molecular orbital calculations show two geometric conformations. Geochim Cosmochim Acta 55: 3453-3458
12. Cohen RE (1994) First-principle theory of crystalline silica. SILICA. In: Heaney PJ, Prewitt CT, Gibbs GV (eds) Reviews in Mineralogy, Vol. 29, Ch 10, American Mineralogist, Washington, DC 369-402
13. Cremer D (1987) New ways of analyzing chemical bonding In: Maksicl' ZD (ed) Modelling of structure and properties of molecules. Halsted Press, New York, N. Y., pp 128-144
14. Cremer D, Kraka E (1984a) Chemical bonds without bonding electron density - does the difference electron-density analysis suffice for a description of the chemical bond? Angew Chem Int Ed Engl 23:627-628
15. Cremer D, Kraka E (1984b) A description of the chemical bond in terms of local properties of the electron density and energy. Croatia Chemica Acta 57:1259-1281
16. Cremer D, Gauss J, Cremer E (1988) Strain in three-membered rings containing silicon; the inability of Si to form flexible hybrid orbitals. J Mole Struct 169:531-561
17. Downs JW (1991) Electrostatic properties of minerals from X-ray diffraction data: a guide for accurate atomistic models. In: Ganguly J (ed) Diffusion, atomic ordering, and mass transport, advances in physical geochemistry, vol 8. Springer-Verlag, Berlin Heidelberg New York
18. Downs JW (1994) The charge density of coesite. Trans Am Geophys Union Abstr 187
19. Downs JW (1995) The electron density distribution of coesite. J Phys Chem 99:6849-6856
20. 8. J Phys Chem 96:4834-4840
21. Downs RT, Gibbs GV, Bartelmehs KL, Boisen MB (1992) Variations of bond lengths and volumes of silicate tetrahedra with temperature. Am Mineral 77:751-757
22. Feth S, Gibbs GV, Boisen MB, Hill FC (1998) An assessment of the bonded interactions in nitride molecules using bond critical point properties and relative electronegativities. Phys Chem Min 25:234-241
23. Feynman RP (1939) Forces in molecules. Phys Rev 56:340-343
24. Foresman JB, Frisch AE (1996) Exploring chemistry with electronic structure methods. Gaussian Inc., Pittsburgh, PA
25. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Wong MW, Foresman JB, Robb MA, Head-Gordon M, Replogle ES, Gomperts R, Andres JL, Raghavachari K, Binkley JS, Gonzalez C, Martin RL, Fox DJ, Defrees DJ, Baker J, Stewart JJP, Pople JA (1993) Gaussian 92/DFT, Revision F.2 Gaussian Inc., Pittsburgh, PA
26. Gatti C, Bianchi R, Destro R, Merati F (1992) Experimental vs. theoretical topological properties of charge density distributions. An application to the L-alanine molecule studied by X-ray diffraction at 23 K. J Mole Struct 255:409-433
27. Gibbs GV (1982) Molecules as models for bonding in silicates. Am Mineral 67:421-450
28. Gibbs GV, Boisen MB (1998) A molecular modeling of bonded interactions of crystalline.In: Rappaport Z, Apeloigh Y (eds) The chemistry of organicsilicon compounds, vol 2. John Wiley and Sons, New York, N. Y., ch 4
29. Gibbs GV, Meagher EP, Newton MD, Swanson DK (1981) A comparison of experimental and theoretical bond length and angle variations for minerals, inorganic solids, and molecules In: O'Keeffe M, Navrotsky A (eds) Structure and bonding in crystals vol 1, pp 195-225 Academic Press, New York
30. Gibbs GV, D'Arco P, Boisen MB (1987) Molecular mimicry of the bond length and angle variations in germanate and thiogermanate crystals: a comparison with variations calculated for carbon-, silicon-, and Sn-containing oxide and sulfide molecules. J Phys Chem 91:5347-5354
31. Gibbs GV, Downs JW, Boisen MB (1994) The elusive SiO bond SILICA, Reviews in Mineralogy vol 29. Heaney PJ, Prewitt CT, Gibbs GV (eds) American Mineralogist, Washington, DC, pp 331-368
32. Gibbs GV, Hill FC, Boisen MB (1997) The SiO bond and electron density distributions. Phys Chem Minerals 24:167-178
33. Gillespie RJ (1960) Bond angles and the spatial correllation of electrons. J Am Chem Soc 82:5978-5983
34. Gillespie RJ, Johnson SA (1997) Study of bond angles and bond lengths in disiloxane and related molecules in terms of the topology of the electron density and its Laplacian. Inorg Chem 36:3031-3079
35. 2 at elevated pressure. Z Kristallogr 198:177-212
36. Goldsmith JR (1950) Gallium and germanium substitutions in synthetic feldspar. J Geol 58:518-536
37. Goldschmidt VM (1931) Crystal chemistry of germanium. Nachr Ges Wiss Göttingen Math Physik Kl 184:190
38. Hess B, Lin HL, Niu JE, Schwartz WHE (1993) Electron density distributions and atomic charges. Z Naturforsch 48a:180-192
39. Hill FC, Gibbs GV, Boisen MB (1994) Bond stretching force constants and compressibilities of nitride, oxide and sulfide coordination polyhedra in molecules and crystals. Struct Chem 5:349-354
40. Hill FC, Gibbs GV, Boisen MB (1997) Electron density distributions of oxide and hydroxyacid molecules. Phys Chem Min 24
41. Hill RJ, Louisnathan SJ, Gibbs GV (1977) Tetrahedral bond length and angle variations in germanates. Aust J Chem 30:1673-1684
42. Jackson MD, Gibbs GV (1988) A modeling of the coesite and feldspar framework structure types of silica as a function of pressure using MEG methods. J Phys Chem 92:540-545
43. Kraka E, Cremer D (1990) Chemical implications of local features of the electron density distributions. In: Maskíc ZB (ed) The concept of the chemical bond. Springer-Verlag, Berlin Heidelberg New york, pp 457-544.
44. Maslen EN, Spackman MA (1985) Atomic charges and electron density partitioning. Aust J Phys 38:273-287
45. MacDougal PJ (1989) The Laplacian of the electron density distribution. Doctoral Thesis, Chemistry Department, McMaster University, Hamiliton, Ontario, Canada
46. McCormack GR (1964) The system magnesia-magnesium fluoride-germania lithium fluoride. Bureau Mines Report Invest 63:981-11
47. 2. J Am Ceram Soc 49:618-620
48. 2-LiF. J Am Ceram Soc 50:439-440
49. 3. J Am Ceram Soc 50:268-269
50. Navrotsky A (1989) Silicates and germanates at high pressures. In: Wittingham MS, Bernasek S, Jacobson AJ, Navrotsky A, (eds) Reactivity of Solids, North Holland, Amsterdam 288-297
51. Navrotsky A (1989) Silicates and germanates at high pressures. Solid State Ionics, Diffusion and reactions 32:288-297
52. Neuefeind J, Liss KD (1996) Bond angle distribution in amorphous germania and silica. Ber Bunsenges Phys Chem 100:1341-1349
53. Nishi F, Takéuchi Y (1992) The nature of the variation of Ge-O bonding in germanates. Z Kristallogr 202:251-259
54. Pauling L (1940) The nature of the chemical bond, 2nd edn. Cornell University Press Ithaca, NY
55. Pauling L (1960) The nature of the chemical bond, 3rd edn. Cornell University Press Ithaca, NY
56. Shannon RD, Prewitt CT (1969) Effective ionic radii in oxides and fluorides. Acta Cryst B25:925-946
57. Silvi B, Allavena M, Hannachi Y, D'Arco P (1992) Pseudopotential periodic Hartree-Fock study of the cristobalite phases of silica and germanium oxide. J Am Chem Soc 75:1239-1246
58. Smrĉok L, Benco L̂ (1996) Ab initio periodic Hartree-Fock study of lizardite 1T. Am Mineral 81:1405-1412
59. Spackman MA, Maslen EN (1985) Electron density and the chemical bond. Reappraisal of Berlin's theorem. Acta Crystallogr A41:347-353
60. Stuckenschmidt E, Joswig W, Baur WH (1994) Natrolite. Part II: determination of the deformation electron densities by X-X method. Phys Chem Minerals 21:309-316
61. Teppen BJ, Miller DM, Newton SQ, Schäfer L (1994) Choice of computational techniques and molecular models for ab initio calculations. J Phys Chem 98:12545-12557
62. Tossell JA, Gibbs GV (1978) The use of molecular-orbital calculations on model systems for the prediction of bridging-bond variations in siloxanes, silicates, silicon nitrides and silicon sulfides. Acta Crystallogr A34:463-472
63. 2. Z Kristallogr 148:65-81
64. Tsirelson VG, Evdokimova OA, Belokoneva EL, Urusov VS (1990) Electron density distribution and bonding in silicates: a review of recent data. Phys Chem Minerals 17:275-292
65. Weber JN (1973) Editor's comments on papers 1 through 6 Geochemistry of germanium. In: Weber JN (ed.) Benchmark papers in geology. Dowden, Hutchingson and Ross, Stroudsburg, PA