Pauling bond strength, bond length and electron density distribution

Physics and Chemistry of Minerals

Volumn 41, Issue 1, 2014, Pages 17-25

  Gibbs, G V ^a,b   Ross, N L ^a   Cox, D F ^b   Rosso, K M ^c   Iversen, B B ^d   Spackman, M A ^e  

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

^b State University   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d AARHUS UNIVERSITY   (Denmark)

^e UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

Bond length; Bond strength; Electron density

Indexed keywords

ATOMS; BOND STRENGTH (CHEMICAL); BOND STRENGTH (MATERIALS); CARRIER CONCENTRATION; CRYSTALS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; FLUORINE COMPOUNDS; GEOMETRY; MOLECULES; PEROVSKITE; SULFUR COMPOUNDS;

AMBIENT CONDITIONS; BOND CRITICAL POINTS; BONDED INTERACTIONS; COORDINATING ANIONS; COORDINATION POLYHEDRA; ELECTROSTATIC BONDS; PEROVSKITE CRYSTAL; REGRESSION EQUATION;

BOND LENGTH;

ELECTRON DENSITY; FLUORIDE; PEROVSKITE; POWER LAW; REGRESSION ANALYSIS; STRENGTH; SULFIDE;

EID: 84892671288     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-013-0619-z     Document Type: Article

References (46)

1. Alkorta I, Rozas I, Elguero J (1998) Bond length electron density relationships: from covalent bonds to hydrogen bond interactions. Struct Chem 9(4): 243-247.
2. Altermatt D, Brown ID (1985) The automatic searching for chemical bonds in inorganic crystal structures. Acta Crystallogr B 41: 240-244.
3. Bader RFW (1990) Atoms in molecules. Oxford Science Publications, Oxford.
4. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113(38): 10391-10396.
5. Bartelmehs KL, Gibbs GV, Boisen MB (1989) Bond-length and bonded-radii variations in sulfide molecules and crystals containing main-group elements; a comparison with oxides. Am Mineral 74(5-6): 620-626.
6. Baur WH (1970) Bond length variation and distorted coordination polyhedra in inorganic crystals. Transactions of the american crystallographic association, 6, pp 129-154. American Crystallographic Association.
7. Boisen MB, Gibbs GV, Zhang ZG (1988) Resonance bond numbers: a graph-theoretic study of bond length variations in silicate crystals. Phys Chem Minerals 15(4): 409-415.
8. Bragg WL (1937) Atomic structure of minerals. Cornell University Press, Ithaca.
9. Brown ID (2002) Topology and chemistry. Struct Chem 13(3-4): 339-355.
10. Brown ID, Shannon RD (1973) Empirical bond-strength-bond-length curves for oxides. Acta Crystallogr A 29(3): 266-282.
11. Buterakos LA, Gibbs GV, Boisen MB (1992) Bond length variation in hydronitride molecules and nitride crystals. Phys Chem Minerals 19(2): 127-132.
12. 7. Acta Chem Scand 5: 1003-1010.
13. Castillo N, Robertson KN, Choi SC, Boyd RJ, Knop O (2008) Bond length and the electron density at the bond critical point: X-X, Z-Z, and C-Z bonds (X = Li-F, Z = Na-Cl). J Comput Chem 29(3): 367-379.
14. Clark JR, Appleman DE, Papike JJ (1969) Crystal-chemical characterization of clinopyroxenes based on eight new refinements. In: Papike JJ (ed) Msa special paper no. 2, pp 31-50.
15. Demaison J, Császár AG (2012) Equilibrium co bond lengths. J Mol Struct 1023: 7-14.
16. 2O in crystal structures determined by x-ray. Am Mineral 55: 1003-1015.
17. Downs RT, Gibbs GV, Boisen MB Jr, Rosso KM (2002) A comparison of procrystal and ab initio model representations of the electron-density distributions of minerals. Phys Chem Minerals 29(5): 369-385.
18. Gatti C (1997) Topond96 user's manual. CNR-CSRSRC, Milano.
19. Gibbs GV (1982) Molecules as models for bonding in silicates. Am Mineral 67(5-6): 421-450.
20. Gibbs GV, Boisen MB, Beverly LL, Rosso KM (2001) A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules. In: Cygan RT, Kubicki JD (eds) Molecular modeling theory: applications in the geosciences, 42. Mineralogical Society of America, Washington, DC, pp 345-381.
21. Gibbs GV, Cox DF, Rosso KM (2004) A connection between empirical bond strength and the localization of the electron density at the bond critical points of the Si-O bonds in silicates. J Phys Chem A 108(38): 7643-7645.
22. Gibbs GV, Cox DF, Rosso KM, Kirfel A, Lippmann T, Blaha P, Schwarz K (2005) Experimental and theoretical bond critical point properties for model electron density distributions for earth materials. Phys Chem Minerals 32(2): 114-125.
23. Gibbs GV, Downs RT, Cox DF, Ross NL, Prewitt CT, Rosso KM, Lippmann T, Kirfel A (2008a) Bonded interactions and the crystal chemistry of minerals: A review. Z Kristallogr 223: 1-40.
24. 4 olivine and selected organic metal complexes: Comparison with properties calculated for non-transition and transition metal m-o bonded interactions for silicates and oxides. J Phys Chem A 112(37): 8811-8823.
25. Gibbs GV, Finger LW, Boisen MB (1987) Molecular mimicry of the bond length-bond strength variations in oxide crystals. Phys Chem Minerals 14(4): 327-331.
26. Gibbs GV, Ross NL, Cox DF, Rosso KM, Iversen BB, Spackman MA (2013) Bonded radii and the contraction of the electron density of the oxygen atom by bonded interactions. J Phys Chem A 117(7): 1632-1640.
27. Gibbs GV, Spackman MA, Boisen MB (1992) Bonded and promolecule radii for molecules and crystals. Am Mineral 77(7-8): 741-750.
28. Gibbs GV, Wang D, Hin C, Ross NL, Cox DF, Crawford TD, Spackman MA, Angel RJ (2012) Properties of atoms under pressure: bonded interactions of the atoms in three perovskites. J Chem Phys 137(16): 164313.
29. Gibbs GV, Whitten AE, Spackman MA, Stimpfl M, Downs RT, Carducci MD (2003) An exploration of theoretical and experimental electron density distributions and Si O bonded interactions for the silica polymorph coesite. J Phys Chem B 107(47): 12996-13006.
30. Hoffmann R (1988) Solids and surfaces: a chemist's view of bonding in extended structures. VCH Publishers, Inc., New York, p 142.
31. Knop O, Boyd RJ, Choi SC (1988) S-S bond lengths, or can a bond length be estimated from a single parameter. J Am Chem Soc 110(22): 7299-7301.
32. Nicoll JS, Gibbs GV, Boisen MB, Downs RT, Bartelmehs KL (1994) Bond length and radii variations in fluoride and oxide molecules and crystals. Phys Chem Minerals 20(8): 617-624.
33. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford, p 333.
34. Pauling L (1929) The principles determining the crystal structure of complex ionic crystals. J Am Chem Soc 51: 1010-1026.
35. Pauling L (1947) Atomic radii and interatomic distances in metals. J Am Chem Soc 69(3): 542-553.
36. Pauling L (1948) The modern theory of valency. J Chem Soc (Resumed) 0(0): 1461-1467.
37. Pauling L (1960) The nature of the chemical bond and the structure of molecules and crystals: an introduction to modern structural chemistry. Cornell University Press, Ithaca.
38. Saunders VR, Dovesi R, Roetti C, Causa M, Harrison NM, Orlando R, Apra E (1998) Crystal98 user's manual. University of Torino, Torino.
39. Shannon RD (1976) Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr A 32(5): 751-767.
40. Shannon RD, Prewitt CT (1969) Effective ionic radii in oxides and fluorides. Acta Cryst B25: 925-946.
41. Slater JC (1965) Quantum theory of molecules and solids: symmetry and energy bands in crystals. McGraw Hill, Inc., New York.
42. Smith JV (1953) Reexamination of the crystal structure of melilite. Am Mineral 38: 643-661.
43. Smith VH, Absar I (1977) Basic concepts of quantum chemistry for electron density studies. Isr J Chem 16(2-3): 87-102.
44. Wang W-P, Parr RG (1977) Statistical atomic models with piecewise exponentially decaying electron densities. Phys Rev A 16(3): 891.
45. Zachariasen WH (1954) Crystal chemical studies of the 5f-series of elements. XXIII. On the crystal chemistry of uranyl compounds and of related compounds of transuranic elements. Acta Crystallogr 7: 795-799.
46. Zachariasen WH, Plettinger HA (1959) Crystal chemical studies of the 5f-series of elements. XXV. The crystal structure of sodium uranyl acetate. Acta Crystallogr 12: 526-530.