메뉴 건너뛰기




Volumn 26, Issue 3, 1999, Pages 264-272

SiO bonded interactions in coesite: A comparison of cyrstalline, molecular and experimental electron density distributions

Author keywords

Coesite; Critical point properties; Electron density; Laplacian; SiO bond

Indexed keywords

COESITE; CRYSTAL CHEMISTRY; CRYSTAL STRUCTURE; ELECTRON; SILICA;

EID: 0032921634     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002690050186     Document Type: Article
Times cited : (16)

References (45)
  • 1
    • 0030149290 scopus 로고    scopus 로고
    • Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density
    • Aray Y, Bader RFW (1996) Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density. Surface Sci 351:233-249
    • (1996) Surface Sci , vol.351 , pp. 233-249
    • Aray, Y.1    Bader, R.F.W.2
  • 2
    • 0003495717 scopus 로고
    • Oxford Science Publications, Oxford, UK
    • Bader RFW (1990) Atoms in molecules. Oxford Science Publications, Oxford, UK
    • (1990) Atoms in Molecules
    • Bader, R.F.W.1
  • 3
    • 0345401784 scopus 로고
    • A quantum theory of molecular structure and its applications
    • Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev 91:893-928
    • (1991) Chem Rev , vol.91 , pp. 893-928
    • Bader, R.F.W.1
  • 4
    • 36549095696 scopus 로고
    • The characterization of atomic interactions
    • Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys 80:1943-1960.
    • (1984) J Chem Phys , vol.80 , pp. 1943-1960
    • Bader, R.F.W.1    Essén, H.2
  • 5
    • 0346598767 scopus 로고
    • Toward a theory of chemical reactivity based on charge density
    • Bader RFW, MacDougall PJ (1985) Toward a theory of chemical reactivity based on charge density. J Am Chem Soc 107:6788-6795
    • (1985) J Am Chem Soc , vol.107 , pp. 6788-6795
    • Bader, R.F.W.1    MacDougall, P.J.2
  • 6
    • 0347858842 scopus 로고
    • Bonded and non-bonded charge concentrations and their relation to molecular geometry and reactivity
    • Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and non-bonded charge concentrations and their relation to molecular geometry and reactivity. J Am Chem Soc 106:1594-1605
    • (1984) J Am Chem Soc , vol.106 , pp. 1594-1605
    • Bader, R.F.W.1    MacDougall, P.J.2    Lau, C.D.H.3
  • 7
    • 0001368356 scopus 로고
    • Binding regions in diatomic molecules
    • Berlin T (1951) Binding regions in diatomic molecules. J Chem Phys 19:208-213
    • (1951) J Chem Phys , vol.19 , pp. 208-213
    • Berlin, T.1
  • 8
    • 84986513726 scopus 로고
    • Calculation of the average properties of atoms in molecules. II
    • Biegler-König FW, Bader RFW and Tang TH (1982) Calculation of the average properties of atoms in molecules. II. J Comput Chem 13:317-328
    • (1982) J Comput Chem , vol.13 , pp. 317-328
    • Biegler-König, F.W.1    Bader, R.F.W.2    Tang, T.H.3
  • 9
    • 0023089110 scopus 로고
    • A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crytals
    • Boisen MB, Gibbs GV (1987) A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crytals. Phys Chem Minerals 14:373-376
    • (1987) Phys Chem Minerals , vol.14 , pp. 373-376
    • Boisen, M.B.1    Gibbs, G.V.2
  • 10
    • 0004039398 scopus 로고    scopus 로고
    • X-ray charge densities and chemical bonding
    • Oxford University Press
    • Coppens P (1997) X-ray charge densities and chemical bonding. International Union of Crystallography, Oxford University Press, pp 1-347
    • (1997) International Union of Crystallography , pp. 1-347
    • Coppens, P.1
  • 11
    • 0000971523 scopus 로고
    • A description of the chemical bonds in terms of local properties of electron density and energy
    • Cremer D, Kraka E (1984) A description of the chemical bonds in terms of local properties of electron density and energy. Croatia Chem Acta 57:1259-1281
    • (1984) Croatia Chem Acta , vol.57 , pp. 1259-1281
    • Cremer, D.1    Kraka, E.2
  • 12
    • 37049048846 scopus 로고
    • The role of 3d-orbitals in π-bonds between (a) silicon, phosphorus, sulphur, or chlorine and (b) oxygen or nitrogen
    • Cruickshank DWJ (1961) The role of 3d-orbitals in Π-bonds between (a) silicon, phosphorus, sulphur, or chlorine and (b) oxygen or nitrogen. J Chem Soc 1961, 5486-5504
    • (1961) J Chem Soc , vol.1961 , pp. 5486-5504
    • Cruickshank, D.W.J.1
  • 14
    • 0002302063 scopus 로고
    • On the elastic properties of lithium, sodium and potassium oxide. An ab initio study
    • Dovesi R, Roetti C, Freyria-Fava C, Prencipe M, Saunders VR (1991) On the elastic properties of lithium, sodium and potassium oxide. An ab initio study. J Chem Phys 156:11-19
    • (1991) J Chem Phys , vol.156 , pp. 11-19
    • Dovesi, R.1    Roetti, C.2    Freyria-Fava, C.3    Prencipe, M.4    Saunders, V.R.5
  • 16
    • 0001516315 scopus 로고
    • The electron density distribution of coesite
    • Downs JW (1995) The electron density distribution of coesite. J Phys Chem 99:6849-6856
    • (1995) J Phys Chem , vol.99 , pp. 6849-6856
    • Downs, J.W.1
  • 17
    • 0030389760 scopus 로고    scopus 로고
    • The coordination number of Na and K in low albite and microcline as determined from a procrystal electron density distribution
    • Downs JT, Andalman A, Hudecsko M (1996) The coordination number of Na and K in low albite and microcline as determined from a procrystal electron density distribution. Am Mineral 81:1344-1349
    • (1996) Am Mineral , vol.81 , pp. 1344-1349
    • Downs, J.T.1    Andalman, A.2    Hudecsko, M.3
  • 18
    • 0001393609 scopus 로고
    • Promolecule radii for nitride, oxides and sulfides. A comparison with effective ionic and crystal radii
    • Feth S, Gibbs GV, Boisen MB, Myers RH (1993) Promolecule radii for nitride, oxides and sulfides. A comparison with effective ionic and crystal radii. J Phys Chem 97:11445-11450
    • (1993) J Phys Chem , vol.97 , pp. 11445-11450
    • Feth, S.1    Gibbs, G.V.2    Boisen, M.B.3    Myers, R.H.4
  • 19
    • 34547564932 scopus 로고
    • Forces in molecules
    • Feynman RP (1939) Forces in molecules. Phys Rev 56: 340-343
    • (1939) Phys Rev , vol.56 , pp. 340-343
    • Feynman, R.P.1
  • 21
    • 0005790998 scopus 로고    scopus 로고
    • CNR-CSRSRC, Milano, Italy
    • Gatti C (1997) TOPOND96 User's Manual. CNR-CSRSRC, Milano, Italy, pp 1-15
    • (1997) TOPOND96 User's Manual , pp. 1-15
    • Gatti, C.1
  • 22
    • 0001654955 scopus 로고
    • Experimental versus theoretical topological properties of charge density distributions. An application to the L-alanine molecule studied by X-ray diffraction at 23 K
    • Gatti C, Bianchi R, Destro R, Merati F (1992) Experimental versus theoretical topological properties of charge density distributions. An application to the L-alanine molecule studied by X-ray diffraction at 23 K. J Molec Struct 225:409-434
    • (1992) J Molec Struct , vol.225 , pp. 409-434
    • Gatti, C.1    Bianchi, R.2    Destro, R.3    Merati, F.4
  • 23
    • 0019679844 scopus 로고
    • SiSSi and SiOSi bonds in molecules and solids: A comparison
    • Geisinger KL, Gibbs GV (1981) SiSSi and SiOSi bonds in molecules and solids: a comparison. Phys Chem Minerals 7:204-210
    • (1981) Phys Chem Minerals , vol.7 , pp. 204-210
    • Geisinger, K.L.1    Gibbs, G.V.2
  • 24
    • 0001346989 scopus 로고
    • Exploration of structure, electron density distribution and bonding in coesite with Fourier and pseudoatom refinement methods using single crystal x-ray diffraction data
    • Geisinger KL, Spackman MA, Gibbs GV (1987 Exploration of structure, electron density distribution and bonding in coesite with Fourier and pseudoatom refinement methods using single crystal x-ray diffraction data. J Phys Chem 91:3237-3244
    • (1987) J Phys Chem , vol.91 , pp. 3237-3244
    • Geisinger, K.L.1    Spackman, M.A.2    Gibbs, G.V.3
  • 25
    • 0019914389 scopus 로고
    • Molecules as models for bonding in silicates
    • Gibbs GV (1982) Molecules as models for bonding in silicates. Am Mineral 67:421-450
    • (1982) Am Mineral , vol.67 , pp. 421-450
    • Gibbs, G.V.1
  • 27
    • 0344311810 scopus 로고    scopus 로고
    • A molecular modeling of bonded interactions of crystalline silica
    • Rappoport Z and Apeloig Y (eds), Ch 4, John Wiley and Sons, New York, N. Y.
    • Gibbs GV, Boisen MB (1998) A molecular modeling of bonded interactions of crystalline silica. In: Rappoport Z and Apeloig Y (eds), The Chemistry of organicsilicon compounds, vol 2, Ch 4, John Wiley and Sons, New York, N. Y.
    • (1998) The Chemistry of Organicsilicon Compounds , vol.2
    • Gibbs, G.V.1    Boisen, M.B.2
  • 28
    • 0001688474 scopus 로고
    • Correlations between Si-O bond length, Si-O-Si angle and bond overlap populations calculated using extended Hückel molecular orbital theory
    • Gibbs GV, Hamil MM, Louisnathan SJ, Bartell LS, Yow H (1972) Correlations between Si-O bond length, Si-O-Si angle and bond overlap populations calculated using extended Hückel molecular orbital theory. Am Mineral 57:1578-1613
    • (1972) Am Mineral , vol.57 , pp. 1578-1613
    • Gibbs, G.V.1    Hamil, M.M.2    Louisnathan, S.J.3    Bartell, L.S.4    Yow, H.5
  • 29
    • 0001086403 scopus 로고
    • A study of the structural chemistry of coesite
    • Gibbs GV, Prewitt CT, Baldwin KJ (1977) A study of the structural chemistry of coesite. Z Kristallogr 145:108-123
    • (1977) Z Kristallogr , vol.145 , pp. 108-123
    • Gibbs, G.V.1    Prewitt, C.T.2    Baldwin, K.J.3
  • 30
    • 0000545959 scopus 로고
    • A comparison of experimental and theoretical Si-O and Al-O bond length and angle variations for inorganic solids and molecules
    • O'Keeffe M, Navrotsky A (eds). Plenum Press, New York
    • Gibbs GV, Meagher EP, Newton MD, Swanson DK (1981) A comparison of experimental and theoretical Si-O and Al-O bond length and angle variations for inorganic solids and molecules. In: O'Keeffe M, Navrotsky A (eds) Structure and bonding in crystals. Plenum Press, New York, pp 195-225
    • (1981) Structure and Bonding in Crystals , pp. 195-225
    • Gibbs, G.V.1    Meagher, E.P.2    Newton, M.D.3    Swanson, D.K.4
  • 31
    • 85061140096 scopus 로고
    • The elusive SiO bond. SILICA
    • (eds) Heaney PJ, Prewitt CT, Gibbs GV, Chapter 10. American Mineralogist, Washington, DC
    • Gibbs GV, Downs JW, Boisen MB (1994) The elusive SiO bond. SILICA. Reviews in Mineralogy, vol. 29, (eds) Heaney PJ, Prewitt CT, Gibbs GV, Chapter 10. American Mineralogist, Washington, DC, pp 331-368
    • (1994) Reviews in Mineralogy , vol.29 , pp. 331-368
    • Gibbs, G.V.1    Downs, J.W.2    Boisen, M.B.3
  • 32
  • 33
    • 0032461618 scopus 로고    scopus 로고
    • SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions
    • in press
    • Gibbs GV, Boisen MB, Hill FC, Tamada O, Downs RT (1998) SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions. Phys Chem Minerals (in press)
    • (1998) Phys Chem Minerals
    • Gibbs, G.V.1    Boisen, M.B.2    Hill, F.C.3    Tamada, O.4    Downs, R.T.5
  • 34
    • 0344744156 scopus 로고    scopus 로고
    • Laplacian and bond critical point properties of the electron density properties of electron density distributions of sulfide bonds: a comparison with oxide bonds*
    • submitted
    • Gibbs GV, Tamada O, Boisen MB (submitted) Laplacian and bond critical point properties of the electron density properties of electron density distributions of sulfide bonds: a comparison with oxide bonds *: American Mineralogist XX:XX-XX
    • American Mineralogist , vol.20
    • Gibbs, G.V.1    Tamada, O.2    Boisen, M.B.3
  • 36
    • 0010626530 scopus 로고
    • Bond stretching force constants and compressibilities of nitride, oxide, and sulfide coordination polyhedra in molecules and crystals
    • 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 5:349-355
    • (1994) Struct Chem , vol.5 , pp. 349-355
    • Hill, F.C.1    Gibbs, G.V.2    Boisen, M.B.3
  • 37
    • 0003081431 scopus 로고    scopus 로고
    • Critical point properties of electron density distributions for oxide molecules containing first and second row cations
    • Hill FC, Gibbs GV, Boisen MB (1997) Critical point properties of electron density distributions for oxide molecules containing first and second row cations. Phys Chem Minerals 24:582-596
    • (1997) Phys Chem Minerals , vol.24 , pp. 582-596
    • Hill, F.C.1    Gibbs, G.V.2    Boisen, M.B.3
  • 38
    • 70350105475 scopus 로고
    • Chemical implications of local features of the electron density distributions
    • Maskíc ZB (ed). Springer-Verlag, Berlin Heidelberg New York
    • 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
    • (1990) The Concept of the Chemical Bond , pp. 457-544
    • Kraka, E.1    Cremer, D.2
  • 39
    • 0002144317 scopus 로고
    • The atom and the molecule
    • Lewis GN (1916) The atom and the molecule. J Am Chem Soc 38:762-785
    • (1916) J Am Chem Soc , vol.38 , pp. 762-785
    • Lewis, G.N.1
  • 41
    • 34250254433 scopus 로고
    • 7 compared with experimental values for silicates and siloxanes
    • 7 compared with experimental values for silicates and siloxanes. Phys Chem Minerals 6:221-246
    • (1980) Phys Chem Minerals , vol.6 , pp. 221-246
    • Newton, M.D.1    Gibbs, G.V.2
  • 42
    • 0031878883 scopus 로고    scopus 로고
    • A crystal chemical study of protoanthophyllite: Orthoamphiboles with the protoamphibole structure
    • Sueno S, Matsuura S, Gibbs GV, Boisen MB (1998) A crystal chemical study of protoanthophyllite: orthoamphiboles with the protoamphibole structure. Phys Chem Minerals 25:366-377
    • (1998) Phys Chem Minerals , vol.25 , pp. 366-377
    • Sueno, S.1    Matsuura, S.2    Gibbs, G.V.3    Boisen, M.B.4
  • 43
    • 0043159866 scopus 로고
    • Molecular orbital studies of geometries and spectra of minerals and inorganic compounds
    • Tossell JA, Gibbs GV (1977) Molecular orbital studies of geometries and spectra of minerals and inorganic compounds. Phys Chem Minerals 2:21-58
    • (1977) Phys Chem Minerals , vol.2 , pp. 21-58
    • Tossell, J.A.1    Gibbs, G.V.2
  • 44
    • 84945102266 scopus 로고
    • The use of molecular orbital calculations on model systems for the prediction of bridging-bond-angle variations in siloxanes, silicates, silicon nitrides and silicon sulfides
    • Tossell JA, Gibbs GV (1978) The use of molecular orbital calculations on model systems for the prediction of bridging-bond-angle variations in siloxanes, silicates, silicon nitrides and silicon sulfides. Acta Cryystallogr A34:463-472
    • (1978) Acta Cryystallogr , vol.A34 , pp. 463-472
    • Tossell, J.A.1    Gibbs, G.V.2
  • 45
    • 0003003103 scopus 로고
    • The crystal structure of coesite, the dense, high-pressure form of silica
    • Zoltai T, Buerger MJ (1959) The crystal structure of coesite, the dense, high-pressure form of silica. Z Kristallogr 111:129-141
    • (1959) Z Kristallogr , vol.111 , pp. 129-141
    • Zoltai, T.1    Buerger, M.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.