메뉴 건너뛰기




Volumn 60, Issue 3, 2008, Pages 845-868

Maximum hardness index of quantum acid-base bonding

Author keywords

[No Author keywords available]

Indexed keywords


EID: 58149216361     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper
Times cited : (43)

References (42)
  • 3
    • 0002144317 scopus 로고
    • The atom and the molecule
    • Lewis G.N., The atom and the molecule, J. Am. Chem. Soc. 1916, 38, 762-785.
    • (1916) J. Am. Chem. Soc , vol.38 , pp. 762-785
    • Lewis, G.N.1
  • 4
    • 0345114077 scopus 로고
    • Hard and soft acids and bases
    • Pearson R G., Hard and soft acids and bases, J. Am. Chem. Soc., 1963, 85, 3533-3539.
    • (1963) J. Am. Chem. Soc , vol.85 , pp. 3533-3539
    • Pearson, R.G.1
  • 5
    • 33845377130 scopus 로고
    • Absolute electronegativity and absolute hardness of Lewis acids and bases
    • Pearson R.G., Absolute electronegativity and absolute hardness of Lewis acids and bases, J. Am. Chem. Soc., 1985, 107, 6801-6806.
    • (1985) J. Am. Chem. Soc , vol.107 , pp. 6801-6806
    • Pearson, R.G.1
  • 6
    • 0001446453 scopus 로고
    • Absolute electronegativity and hardness correlated with molecular orbital Theory
    • Pearson R.G., Absolute electronegativity and hardness correlated with molecular orbital Theory, Proc. Natl. Acad Sci. USA, 1986, 83, 8440-8441.
    • (1986) Proc. Natl. Acad Sci. USA , vol.83 , pp. 8440-8441
    • Pearson, R.G.1
  • 7
    • 1842691295 scopus 로고
    • Recent advances in the concept of hard and soft acids and bases
    • Pearson R.G., Recent advances in the concept of hard and soft acids and bases, J. Chem. Edu., 1987, 64, 561-567.
    • (1987) J. Chem. Edu , vol.64 , pp. 561-567
    • Pearson, R.G.1
  • 8
    • 33845279880 scopus 로고
    • Absolute electronegativity and hardness: Application to inorganic chemistry
    • Pearson R.G., Absolute electronegativity and hardness: Application to inorganic chemistry, Inorg. Chem., 1988, 27, 734-740.
    • (1988) Inorg. Chem , vol.27 , pp. 734-740
    • Pearson, R.G.1
  • 9
    • 33845183253 scopus 로고
    • Absolute electronegativity and hardness: Application to organic chemistry
    • Pearson R.G., Absolute electronegativity and hardness: Application to organic chemistry. Org. Chem., 1989, 54, 1423-1430.
    • (1989) Org. Chem , vol.54 , pp. 1423-1430
    • Pearson, R.G.1
  • 11
    • 0030218597 scopus 로고    scopus 로고
    • Density functional theory of electronic structure
    • Kohn W., Becke A.D., Parr R.G., Density functional theory of electronic structure, J. Phys. Chem., 1996, 100, 12974-12980.
    • (1996) J. Phys. Chem , vol.100 , pp. 12974-12980
    • Kohn, W.1    Becke, A.D.2    Parr, R.G.3
  • 13
    • 0347291894 scopus 로고
    • Absolute hardness: Companion parameter to absolute electronegativity
    • Parr R.G., Pearson R.G., Absolute hardness: Companion parameter to absolute electronegativity,J Am. Chem. Soc., 1983,105, 7512-7516.
    • (1983) J Am. Chem. Soc , vol.105 , pp. 7512-7516
    • Parr, R.G.1    Pearson, R.G.2
  • 14
    • 0039003519 scopus 로고
    • Density functional theory of chemical hardness
    • Chattaraj P.K., Parr R.G., Density functional theory of chemical hardness, Structure and Bonding, 1993,50, 11-25.
    • (1993) Structure and Bonding , vol.50 , pp. 11-25
    • Chattaraj, P.K.1    Parr, R.G.2
  • 16
    • 0013602932 scopus 로고
    • Activation hardness: New index for describing the orientation of electrophilic aromatic substitution
    • Zhou Z., Parr R.G., Activation hardness: New index for describing the orientation of electrophilic aromatic substitution, J. Am. Chem. Soc., 1990, 112, 5720-5724.
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 5720-5724
    • Zhou, Z.1    Parr, R.G.2
  • 17
    • 0012213190 scopus 로고
    • A Quantitative evaluation of the HSAB concept
    • a) Drago R.S., Kabler R.A., A Quantitative evaluation of the HSAB concept, Inorg. Chem., 1972, 11, 3144-3145.
    • (1972) Inorg. Chem , vol.11 , pp. 3144-3145
    • Drago, R.S.1    Kabler, R.A.2
  • 18
    • 33947091701 scopus 로고
    • Replay to the Paper "A quantitative evaluation of the HSAB concept", by Drago and Kabler
    • b) Pearson R.G., Replay to the Paper "A quantitative evaluation of the HSAB concept", by Drago and Kabler, Inorg. Chem., 1972, 11, 3146.
    • (1972) Inorg. Chem , vol.11 , pp. 3146
    • Pearson, R.G.1
  • 20
    • 0021373816 scopus 로고
    • Electrostatic effects in interaction between hard (soft) acids and bases
    • Nalewajski R.F., Electrostatic effects in interaction between hard (soft) acids and bases, J. Am. Chem. Soc., 1984,106, 944-945.
    • (1984) J. Am. Chem. Soc , vol.106 , pp. 944-945
    • Nalewajski, R.F.1
  • 21
    • 0347008399 scopus 로고    scopus 로고
    • Popular electronic structure principles in a dynamical context
    • Chattaraj P.K., Sengupta S., Popular electronic structure principles in a dynamical context, J Phys. Chem., 1996,100, 16129-16130.
    • (1996) J Phys. Chem , vol.100 , pp. 16129-16130
    • Chattaraj, P.K.1    Sengupta, S.2
  • 22
    • 0242354491 scopus 로고    scopus 로고
    • Electronegativity and hardness of disjoint and transferable molecular fragments
    • Komorowski L., Boyd S.L., Boyd R.J., Electronegativity and hardness of disjoint and transferable molecular fragments, J. Phys. Chem., 1996,100, 3448-3453.
    • (1996) J. Phys. Chem , vol.100 , pp. 3448-3453
    • Komorowski, L.1    Boyd, S.L.2    Boyd, R.J.3
  • 23
    • 0034299220 scopus 로고    scopus 로고
    • DFT-based regioselectivity criteria for cycloaddition reaction
    • Ponti A., DFT-based regioselectivity criteria for cycloaddition reaction, J. Phys, Chem., 2000,104, 8843-8846.
    • (2000) J. Phys, Chem , vol.104 , pp. 8843-8846
    • Ponti, A.1
  • 24
    • 0037071979 scopus 로고    scopus 로고
    • Study of local hard-soft acid-base principle to multiple-site interactions
    • Chandrakumar K.R.S., Pal S., Study of local hard-soft acid-base principle to multiple-site interactions, J Phys. Chem. A, 2002,106, 5737-5744.
    • (2002) J Phys. Chem. A , vol.106 , pp. 5737-5744
    • Chandrakumar, K.R.S.1    Pal, S.2
  • 25
    • 0037028198 scopus 로고    scopus 로고
    • A systematic study of the reactivity of Lewis acid-base complexes through the local hard-soft acid-base principle
    • Chandrakumar K.R.S., Pal S., A systematic study of the reactivity of Lewis acid-base complexes through the local hard-soft acid-base principle, J. Phys. Chem. A, 2002, 106, 11775-11781.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 11775-11781
    • Chandrakumar, K.R.S.1    Pal, S.2
  • 26
    • 0042698834 scopus 로고    scopus 로고
    • Study of local hard-soft acid-base principle: Effects of basis set, electron correlation, and the electron partitioning method
    • Chandrakumar K.R.S., Pal S., Study of local hard-soft acid-base principle: Effects of basis set, electron correlation, and the electron partitioning method, J. Phys. Chem. A, 2002, 107, 5755-5762.
    • (2002) J. Phys. Chem. A , vol.107 , pp. 5755-5762
    • Chandrakumar, K.R.S.1    Pal, S.2
  • 27
    • 0037420382 scopus 로고    scopus 로고
    • HSAB principle applied to the time evolution of chemical reactions
    • Chattaraj P.K., Maiti B., HSAB principle applied to the time evolution of chemical reactions, J. Am. Chem. Soc., 2003,125,2705-2710.
    • (2003) J. Am. Chem. Soc , vol.125 , pp. 2705-2710
    • Chattaraj, P.K.1    Maiti, B.2
  • 28
    • 2342458241 scopus 로고    scopus 로고
    • On the application of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation
    • Putz M.V., Russo N., Sicilia E., On the application of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation, J. Comp. Chem., 2004,25, 994-1003.
    • (2004) J. Comp. Chem , vol.25 , pp. 994-1003
    • Putz, M.V.1    Russo, N.2    Sicilia, E.3
  • 29
    • 23644459609 scopus 로고    scopus 로고
    • An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases
    • Torrent-Sucarrat M., Luis J.M., Duran M., Solà M., An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases, J. Mol. Str. (THEOCHEM), 2005, 727, 139-148.
    • (2005) J. Mol. Str. (THEOCHEM) , vol.727 , pp. 139-148
    • Torrent-Sucarrat, M.1    Luis, J.M.2    Duran, M.3    Solà, M.4
  • 30
    • 58149262291 scopus 로고    scopus 로고
    • Can Quantum-Mechanical Description of Chemical Bond Be Considered Complete?, Expert Commentary A in Quantum Chemistry Research Trends
    • M.P. Kaisas Ed, New York
    • Putz M.V., Can Quantum-Mechanical Description of Chemical Bond Be Considered Complete?, Expert Commentary A in Quantum Chemistry Research Trends, M.P. Kaisas (Ed.), Nova Publishers, New York, 2007.
    • (2007) Nova Publishers
    • Putz, M.V.1
  • 31
    • 3342943865 scopus 로고
    • Principle of maximum hardness
    • Parr R.G., Chattaraj P.K., Principle of maximum hardness, J. Am. Chem. Soc., 1991, 113, 1854-1855.
    • (1991) J. Am. Chem. Soc , vol.113 , pp. 1854-1855
    • Parr, R.G.1    Chattaraj, P.K.2
  • 32
    • 0001367166 scopus 로고
    • The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions
    • Chattaraj P.K., Liu G.H., Parr R.G., The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions, Chem. Phys. Lett., 1995, 237, 171-176.
    • (1995) Chem. Phys. Lett , vol.237 , pp. 171-176
    • Chattaraj, P.K.1    Liu, G.H.2    Parr, R.G.3
  • 33
    • 58149264204 scopus 로고    scopus 로고
    • Unifying Absolute and Chemical Electronegativity and Hardness Density Functional Formulations through the Chemical Action Concept, Chapter 2 in Progress in Quantum Chemistry Research
    • E.O. Hoffman Ed, New York
    • Putz M.V., Unifying Absolute and Chemical Electronegativity and Hardness Density Functional Formulations through the Chemical Action Concept, Chapter 2 in Progress in Quantum Chemistry Research, E.O. Hoffman (Ed.), Nova Publishers, New York, 2007.
    • (2007) Nova Publishers
    • Putz, M.V.1
  • 35
    • 46749154364 scopus 로고    scopus 로고
    • Quantum Perspectives on the Nature of the Chemical Bond
    • Chapter 1, M.V. Putz Ed, Transworld Research Network, Kerala, India, in press
    • Putz M.V., Chiriac A., Quantum Perspectives on the Nature of the Chemical Bond, Chapter 1 in Advances in Quantum Chemical Bonding Structures, M.V. Putz (Ed.), Transworld Research Network, Kerala, India, in press, 2008.
    • (2008) Advances in Quantum Chemical Bonding Structures
    • Putz, M.V.1    Chiriac, A.2
  • 36
    • 0001618667 scopus 로고
    • The Fukui function: A key concept linking frontier molecular orbital theory and the hard-soft-acid-base principle
    • Li Y., Evans J.N.S., The Fukui function: A key concept linking frontier molecular orbital theory and the hard-soft-acid-base principle, J. Am. Chem. Soc., 1995, 117, 7756-7759.
    • (1995) J. Am. Chem. Soc , vol.117 , pp. 7756-7759
    • Li, Y.1    Evans, J.N.S.2
  • 37
    • 34047246500 scopus 로고    scopus 로고
    • Semiclassical electronegativity and chemical hardness
    • Putz M.V., Semiclassical electronegativity and chemical hardness, J. Theor. Comp. Chem., 2007, 6, 33-47.
    • (2007) J. Theor. Comp. Chem , vol.6 , pp. 33-47
    • Putz, M.V.1
  • 38
    • 0041841403 scopus 로고    scopus 로고
    • Atomic radii scale and related size properties from density functional electronegativity formulation
    • Putz M.V., Russo N., Sicilia E., Atomic radii scale and related size properties from density functional electronegativity formulation, J. Phys. Chem. A, 2003,107, 5461-5465.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 5461-5465
    • Putz, M.V.1    Russo, N.2    Sicilia, E.3
  • 39
    • 33645309099 scopus 로고    scopus 로고
    • Systematic formulation for electronegativity and hardness and their atomic scales within density functional softness theory
    • Putz M.V., Systematic formulation for electronegativity and hardness and their atomic scales within density functional softness theory, Int. J. Quantum Chem., 2006, 706, 361-386.
    • (2006) Int. J. Quantum Chem , vol.706 , pp. 361-386
    • Putz, M.V.1
  • 40
    • 0000271692 scopus 로고
    • A double-scale equation for correlating enthalpies of Lewis acid-base interactions
    • Drago R.S., Wayland B.B., A double-scale equation for correlating enthalpies of Lewis acid-base interactions, J. Am. Chem. Soc., 1965, 87, 3571-3576.
    • (1965) J. Am. Chem. Soc , vol.87 , pp. 3571-3576
    • Drago, R.S.1    Wayland, B.B.2
  • 41
    • 0013033763 scopus 로고    scopus 로고
    • Theoretical calculation of absolute radii of atoms and ions. Part 1. The atomic radii
    • Ghosh D.C., Biswas R., Theoretical calculation of absolute radii of atoms and ions. Part 1. The atomic radii, Int. J. Mol. Sci., 2002, 3, 87-113.
    • (2002) Int. J. Mol. Sci , vol.3 , pp. 87-113
    • Ghosh, D.C.1    Biswas, R.2
  • 42
    • 0000577524 scopus 로고
    • Introduction to the chemistry of fractionally charged atoms: Electronegativity
    • Lackner K.S., Zweig G., Introduction to the chemistry of fractionally charged atoms: Electronegativity, Phys. Rev. D, 1983, 28, 1671-1691.
    • (1983) Phys. Rev. D , vol.28 , pp. 1671-1691
    • Lackner, K.S.1    Zweig, G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.