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Volumn 7, Issue 1, 2013, Pages

A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

Author keywords

Chemical reactivity; Conceptual DFT; DFT; M06 density functionals; Naringenin

Indexed keywords


EID: 84883830477     PISSN: None     EISSN: 1752153X     Source Type: Journal    
DOI: 10.1186/1752-153X-7-155     Document Type: Article
Times cited : (31)

References (44)
  • 2
    • 0036026620 scopus 로고    scopus 로고
    • The fundamental nature and role of the electrostatic potential in atoms and molecules
    • Politzer P, Murray J. The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor Chem Acc 2002, 108:134.
    • (2002) Theor Chem Acc , vol.108 , pp. 134
    • Politzer, P.1    Murray, J.2
  • 3
    • 80052545919 scopus 로고    scopus 로고
    • The electrostatic potential: an overview
    • Murray J, Politzer P. The electrostatic potential: an overview. WIREs Comput Mol Sci 2011, 1:153-163.
    • (2011) WIREs Comput Mol Sci , vol.1 , pp. 153-163
    • Murray, J.1    Politzer, P.2
  • 4
    • 12344336588 scopus 로고    scopus 로고
    • New dual descriptor for chemical reactivity
    • 10.1021/jp046577a, 16839107
    • Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. J Phys Chem A 2005, 109:205-212. 10.1021/jp046577a, 16839107.
    • (2005) J Phys Chem A , vol.109 , pp. 205-212
    • Morell, C.1    Grand, A.2    Toro-Labbé, A.3
  • 5
    • 33745285984 scopus 로고    scopus 로고
    • Theoretical support for using the Δf(r) descriptor
    • Morell C, Grand A, Toro-Labbé A. Theoretical support for using the Δf(r) descriptor. Chem Phys Lett 2006, 425(4-6):342-346.
    • (2006) Chem Phys Lett , vol.425 , Issue.4-6 , pp. 342-346
    • Morell, C.1    Grand, A.2    Toro-Labbé, A.3
  • 6
    • 0041919232 scopus 로고
    • The principle of maximum hardness
    • Pearson R. The principle of maximum hardness. Acc Chem Res 1993, 26:250-255.
    • (1993) Acc Chem Res , vol.26 , pp. 250-255
    • Pearson, R.1
  • 7
    • 0345114077 scopus 로고
    • Hard and soft acids and bases
    • Pearson R. 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.1
  • 8
    • 1842691295 scopus 로고
    • Recent advances in the concept of hard and soft acids and bases
    • Pearson R. Recent advances in the concept of hard and soft acids and bases. J Chem Educ 1987, 64:561.
    • (1987) J Chem Educ , vol.64 , pp. 561
    • Pearson, R.1
  • 9
    • 0031166495 scopus 로고    scopus 로고
    • The hard and soft acids and bases principle
    • Gázquez J. The hard and soft acids and bases principle. J Phys Chem A 1997, 101:4657-4659.
    • (1997) J Phys Chem A , vol.101 , pp. 4657-4659
    • Gázquez, J.1
  • 10
    • 34547854130 scopus 로고    scopus 로고
    • Elucidating the hard/soft acid/base principle: a perspective based on half-reactions
    • 10.1063/1.2196882, 16729803
    • Ayers P, Parr R, Pearson R. Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. J Chem Phys 2006, 124:194107. 10.1063/1.2196882, 16729803.
    • (2006) J Chem Phys , vol.124 , pp. 194107
    • Ayers, P.1    Parr, R.2    Pearson, R.3
  • 11
    • 67651148133 scopus 로고    scopus 로고
    • Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
    • 10.1021/jp902792n, 19580251
    • Cárdenas C, Rabi N, Ayers P, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. J Phys Chem A 2009, 113:8660. 10.1021/jp902792n, 19580251.
    • (2009) J Phys Chem A , vol.113 , pp. 8660
    • Cárdenas, C.1    Rabi, N.2    Ayers, P.3    Morell, C.4    Jaramillo, P.5    Fuentealba, P.6
  • 12
    • 0032281764 scopus 로고    scopus 로고
    • Density functional theory: a powerful tool for theoretical studies in coordination chemistry
    • Chermette H. Density functional theory: a powerful tool for theoretical studies in coordination chemistry. Coord Chem Rev 1998, 178-180:699-701.
    • (1998) Coord Chem Rev , Issue.178-180 , pp. 699-701
    • Chermette, H.1
  • 13
    • 0007627552 scopus 로고    scopus 로고
    • Chemical reactivity indexes in density functional theory
    • Chermette H. Chemical reactivity indexes in density functional theory. J Comput Chem 1999, 20:129-154.
    • (1999) J Comput Chem , vol.20 , pp. 129-154
    • Chermette, H.1
  • 14
    • 0038661201 scopus 로고    scopus 로고
    • Conceptual density functional theory
    • 10.1021/cr990029p, 12744694
    • Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chem Rev 2003, 103:1793-1873. 10.1021/cr990029p, 12744694.
    • (2003) Chem Rev , vol.103 , pp. 1793-1873
    • Geerlings, P.1    De Proft, F.2    Langenaeker, W.3
  • 15
    • 34248662955 scopus 로고    scopus 로고
    • Some modern methods for estimation of reactivity of organic compounds
    • Zevatskii Y, Samoilov D. Some modern methods for estimation of reactivity of organic compounds. Russ J Organic Chem 2007, 43:483-500.
    • (2007) Russ J Organic Chem , vol.43 , pp. 483-500
    • Zevatskii, Y.1    Samoilov, D.2
  • 17
    • 35348940164 scopus 로고    scopus 로고
    • Understanding the Woodward-Hoffmann rules by using changes in electron density
    • 10.1002/chem.200700365, 17639522
    • Ayers P, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chem - Eur J 2007, 13(29):8240-8247. 10.1002/chem.200700365, 17639522.
    • (2007) Chem - Eur J , vol.13 , Issue.29 , pp. 8240-8247
    • Ayers, P.1    Morell, C.2    De Proft, F.3    Geerlings, P.4
  • 18
    • 57349153023 scopus 로고    scopus 로고
    • Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Δf(r)
    • 10.1039/b810343g, 19060968
    • Morell C, Ayers P, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Δf(r). Phys Chem - Chem Phys 2008, 10:7239. 10.1039/b810343g, 19060968.
    • (2008) Phys Chem - Chem Phys , vol.10 , pp. 7239
    • Morell, C.1    Ayers, P.2    Grand, A.3    Gutiérrez-Oliva, S.4    Toro-Labbé, A.5
  • 19
    • 38049027343 scopus 로고    scopus 로고
    • A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)
    • Morell C, Hocquet A, Grand A, Jamart-Grégoire B. A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r). J Mol Struct: THEOCHEM 2008, 849:46-51.
    • (2008) J Mol Struct: THEOCHEM , vol.849 , pp. 46-51
    • Morell, C.1    Hocquet, A.2    Grand, A.3    Jamart-Grégoire, B.4
  • 20
    • 36449002070 scopus 로고
    • Higher-order derivatives in density-functional theory, specially the hardness derivative ∂η/∂N
    • Fuentealba P, Parr RG. Higher-order derivatives in density-functional theory, specially the hardness derivative ∂η/∂N. J Chem Phys 1991, 94(8):5559-5564.
    • (1991) J Chem Phys , vol.94 , Issue.8 , pp. 5559-5564
    • Fuentealba, P.1    Parr, R.G.2
  • 24
    • 0000188281 scopus 로고    scopus 로고
    • The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges
    • Easton R, Giesen D, Welch A, Cramer C, Truhlar D. The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges. Theor Chem Acc 1996, 93:281-301.
    • (1996) Theor Chem Acc , vol.93 , pp. 281-301
    • Easton, R.1    Giesen, D.2    Welch, A.3    Cramer, C.4    Truhlar, D.5
  • 29
    • 40549127108 scopus 로고    scopus 로고
    • Density functionals with broad applicability in chemistry
    • 10.1021/ar700111a, 18186612
    • Zhao Y, Truhlar DG. Density functionals with broad applicability in chemistry. Acc Chem Res 2008, 41(2):157-167. 10.1021/ar700111a, 18186612.
    • (2008) Acc Chem Res , vol.41 , Issue.2 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 30
    • 43049141516 scopus 로고    scopus 로고
    • The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited States, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
    • Zhao Y, Truhlar D. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited States, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 2008, 120:215-241.
    • (2008) Theor Chem Acc , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.2
  • 31
    • 78651236562 scopus 로고    scopus 로고
    • Applications and validations of the minnesota density functionals
    • Zhao Y, Truhlar D. Applications and validations of the minnesota density functionals. Chem Phys Lett 2011, 502:1-13.
    • (2011) Chem Phys Lett , vol.502 , pp. 1-13
    • Zhao, Y.1    Truhlar, D.2
  • 32
    • 66349120487 scopus 로고    scopus 로고
    • Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
    • Marenich A, Cramer C, Truhlar D. Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. J Phys Chem 2009, 113:6378-6396.
    • (2009) J Phys Chem , vol.113 , pp. 6378-6396
    • Marenich, A.1    Cramer, C.2    Truhlar, D.3
  • 33
    • 4944232881 scopus 로고    scopus 로고
    • Errata: generalized gradient approximation made simple
    • Perdew J, Burke K, Ersernhof M. Errata: generalized gradient approximation made simple. Phys Rev Lett 1997, 78:1396.
    • (1997) Phys Rev Lett , vol.78 , pp. 1396
    • Perdew, J.1    Burke, K.2    Ersernhof, M.3
  • 34
    • 0000058492 scopus 로고
    • Proof that ∂E/∂ni=ε in density functional theory
    • Janak J. Proof that ∂E/∂ni=ε in density functional theory. Phys Rev B 1978, 18:7165-7168.
    • (1978) Phys Rev B , vol.18 , pp. 7165-7168
    • Janak, J.1
  • 35
    • 1842630310 scopus 로고    scopus 로고
    • A theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties
    • Zevallos J, Toro-Labbé A. A theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties. J Chilean Chem Soc 2003, 48:39-47.
    • (2003) J Chilean Chem Soc , vol.48 , pp. 39-47
    • Zevallos, J.1    Toro-Labbé, A.2
  • 36
    • 34047198619 scopus 로고    scopus 로고
    • Electrodonating and electroaccepting powers
    • 10.1021/jp065459f, 17305319
    • Gázquez JL, Cedillo A, Vela A. Electrodonating and electroaccepting powers. J Phys Chem A 2007, 111(10):1966-1970. 10.1021/jp065459f, 17305319.
    • (2007) J Phys Chem A , vol.111 , Issue.10 , pp. 1966-1970
    • Gázquez, J.L.1    Cedillo, A.2    Vela, A.3
  • 37
    • 70349160824 scopus 로고    scopus 로고
    • Net electrophilicity
    • 10.1021/jp904674x, 19702288
    • Chattaraj PK, Chakraborty A, Giri S. Net electrophilicity. J Phys Chem A 2009, 113(37):10068-10074. 10.1021/jp904674x, 19702288.
    • (2009) J Phys Chem A , vol.113 , Issue.37 , pp. 10068-10074
    • Chattaraj, P.K.1    Chakraborty, A.2    Giri, S.3
  • 38
    • 30744477381 scopus 로고    scopus 로고
    • AOMix program for molecular orbital analysis - version 6.5
    • [University of Ottawa, Ottawa, Canada]
    • Gorelsky S. AOMix program for molecular orbital analysis - version 6.5. 2011, [University of Ottawa, Ottawa, Canada].http://www.sg-chem.net/.
    • (2011)
    • Gorelsky, S.1
  • 39
    • 0001694717 scopus 로고    scopus 로고
    • Electronic structure and spectra of ruthenium diimine complexes by density functional theory and indo/s. comparison of the two methods
    • Gorelsky S, Lever A. Electronic structure and spectra of ruthenium diimine complexes by density functional theory and indo/s. comparison of the two methods. J Organometallic Chem 2001, 635(1-2):187-196.
    • (2001) J Organometallic Chem , vol.635 , Issue.1-2 , pp. 187-196
    • Gorelsky, S.1    Lever, A.2
  • 40
    • 70349449592 scopus 로고    scopus 로고
    • Computational characterization of the β,β-carotene molecule
    • Ruiz-Anchondo T, Glossman-Mitnik D. Computational characterization of the β,β-carotene molecule. J Mol Struct: THEOCHEM 2009, 913(1-3):215-220.
    • (2009) J Mol Struct: THEOCHEM , vol.913 , Issue.1-3 , pp. 215-220
    • Ruiz-Anchondo, T.1    Glossman-Mitnik, D.2
  • 41
    • 77649258338 scopus 로고    scopus 로고
    • Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for organic photovoltaics
    • Glossman-Mitnik D. Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for organic photovoltaics. Int J Photoenergy 2009, 2009:1-7.
    • (2009) Int J Photoenergy , vol.2009 , pp. 1-7
    • Glossman-Mitnik, D.1
  • 42
    • 68949192774 scopus 로고    scopus 로고
    • Computational molecular characterization of coumarin-102
    • Glossman-Mitnik D. Computational molecular characterization of coumarin-102. J Mol Struct: THEOCHEM 2009, 911(1-3):105-108.
    • (2009) J Mol Struct: THEOCHEM , vol.911 , Issue.1-3 , pp. 105-108
    • Glossman-Mitnik, D.1
  • 43
    • 77955010828 scopus 로고    scopus 로고
    • Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study
    • 10.3390/molecules15074490, 20657373
    • Ruiz-Anchondo T, Flores-Holguín N. Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study. Molecules 2010, 15(7):4490-4510. 10.3390/molecules15074490, 20657373.
    • (2010) Molecules , vol.15 , Issue.7 , pp. 4490-4510
    • Ruiz-Anchondo, T.1    Flores-Holguín, N.2
  • 44
    • 84874536998 scopus 로고    scopus 로고
    • Chemical reactivity concepts in density functional theory
    • Boca Raton: CRC Press - Taylor & Francis Group, Chattaraj PK
    • Gázquez JL. Chemical reactivity concepts in density functional theory. Chemical Reactivity Theory: A Density Functional View 2009, 7-21. Boca Raton: CRC Press - Taylor & Francis Group, Chattaraj PK.
    • (2009) Chemical Reactivity Theory: A Density Functional View , pp. 7-21
    • Gázquez, J.L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.