메뉴 건너뛰기




Volumn 8, Issue 12, 2012, Pages 4950-4959

Can metallapyrimidines be aromatic? A computational study into a new class of metallacycles

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84870955271     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct3006979     Document Type: Conference Paper
Times cited : (20)

References (43)
  • 2
    • 0000630951 scopus 로고    scopus 로고
    • Introduction: Aromaticity
    • Schleyer, P. v. R. Introduction: Aromaticity Chem. Rev. 2001, 101, 1115-1118
    • (2001) Chem. Rev. , vol.101 , pp. 1115-1118
    • Schleyer, V.P.R.1
  • 3
    • 0035353541 scopus 로고    scopus 로고
    • Structural aspects of aromaticity
    • Krygowski, T. M.; Cyrański, M. K. Structural aspects of aromaticity Chem. Rev. 2001, 101, 1385-1420
    • (2001) Chem. Rev. , vol.101 , pp. 1385-1420
    • Krygowski, T.M.1    Cyrański, M.K.2
  • 4
    • 27744578989 scopus 로고    scopus 로고
    • Energetic aspects of cyclic π-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies
    • Cyrański, M. K. Energetic aspects of cyclic π-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies Chem. Rev. 2005, 105, 3773-3811
    • (2005) Chem. Rev. , vol.105 , pp. 3773-3811
    • Cyrański, M.K.1
  • 5
    • 27744550549 scopus 로고    scopus 로고
    • Introduction: Delocalization π and σ
    • Schleyer, P. v. R. Introduction: Delocalization π and σ Chem. Rev. 2005, 105, 3433-3435
    • (2005) Chem. Rev. , vol.105 , pp. 3433-3435
    • Schleyer, V.P.R.1
  • 6
    • 0347768018 scopus 로고
    • Proton magnetic resonance of hydrocarbons
    • Pople, J. A. Proton magnetic resonance of hydrocarbons J. Chem. Phys. 1956, 24, 1111
    • (1956) J. Chem. Phys. , vol.24 , pp. 1111
    • Pople, J.A.1
  • 7
    • 3142716769 scopus 로고    scopus 로고
    • Are ring currents still useful to rationalize the benzene proton magnetic shielding?
    • Viglione, R. G.; Zanasi, R.; Lazzeretti, P. Are ring currents still useful to rationalize the benzene proton magnetic shielding? Org. Lett. 2004, 6, 2265-2267
    • (2004) Org. Lett. , vol.6 , pp. 2265-2267
    • Viglione, R.G.1    Zanasi, R.2    Lazzeretti, P.3
  • 10
    • 0035353538 scopus 로고    scopus 로고
    • Aromaticity and ring currents
    • Gomes, J. A. N. F.; Mallion, R. B. Aromaticity and ring currents Chem. Rev. 2001, 101, 1349-1384
    • (2001) Chem. Rev. , vol.101 , pp. 1349-1384
    • Gomes, J.A.N.F.1    Mallion, R.B.2
  • 11
    • 27744530363 scopus 로고    scopus 로고
    • Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
    • Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion Chem. Rev. 2005, 105, 3842-3888
    • (2005) Chem. Rev. , vol.105 , pp. 3842-3888
    • Chen, Z.1    Wannere, C.S.2    Corminboeuf, C.3    Puchta, R.4    Schleyer, V.P.R.5
  • 12
    • 27744463786 scopus 로고    scopus 로고
    • Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization
    • Geuenich, D.; Hess, K.; Köhler, F.; Herges, R. Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization Chem. Rev. 2005, 105, 3758-3772
    • (2005) Chem. Rev. , vol.105 , pp. 3758-3772
    • Geuenich, D.1    Hess, K.2    Köhler, F.3    Herges, R.4
  • 14
    • 0035353518 scopus 로고    scopus 로고
    • Metallabenzenes
    • Bleeke, J. R. Metallabenzenes Chem. Rev. 2001, 101, 1205-1228
    • (2001) Chem. Rev. , vol.101 , pp. 1205-1228
    • Bleeke, J.R.1
  • 15
    • 33645500402 scopus 로고    scopus 로고
    • Metallabenzenes and metallabenzenoids
    • Wright, L. J. Metallabenzenes and metallabenzenoids Dalton Trans. 2006, 1821-1827
    • (2006) Dalton Trans. , pp. 1821-1827
    • Wright, L.J.1
  • 16
    • 0003048418 scopus 로고
    • Delocalization in metallocycles
    • Thorn, D. L.; Hoffmann, R. Delocalization in metallocycles Nouv. J. Chim. 1979, 3, 39-45
    • (1979) Nouv. J. Chim. , vol.3 , pp. 39-45
    • Thorn, D.L.1    Hoffmann, R.2
  • 18
    • 34547162348 scopus 로고    scopus 로고
    • Aromaticity in Metallabenzenes
    • Fernández, I.; Frenking, G. Aromaticity in Metallabenzenes Chem.-Eur. J. 2007, 13, 5873-5884
    • (2007) Chem.-Eur. J. , vol.13 , pp. 5873-5884
    • Fernández, I.1    Frenking, G.2
  • 19
    • 53349101840 scopus 로고    scopus 로고
    • Electron delocalization in the metallabenzenes: A computational analysis of ring currents
    • Periyasamy, G.; Burton, N. A.; Hillier, I. H.; Thomas, J. M. H. Electron delocalization in the metallabenzenes: A computational analysis of ring currents J. Phys. Chem. A 2008, 112, 5960-5972
    • (2008) J. Phys. Chem. A , vol.112 , pp. 5960-5972
    • Periyasamy, G.1    Burton, N.A.2    Hillier, I.H.3    Thomas, J.M.H.4
  • 20
    • 84863679901 scopus 로고    scopus 로고
    • Relativistic ring currents in metallabenzenes: An analysis in terms of contributions of localized orbitals
    • Havenith, R. W. A.; De Proft, F.; Jenneskens, L. W.; Fowler, P. W. Relativistic ring currents in metallabenzenes: An analysis in terms of contributions of localized orbitals Phys. Chem. Chem. Phys. 2012, 14, 9897-9905
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 9897-9905
    • Havenith, R.W.A.1    De Proft, F.2    Jenneskens, L.W.3    Fowler, P.W.4
  • 21
    • 34548277422 scopus 로고    scopus 로고
    • Are chelate rings aromatic? Calculations of magnetic properties of acetylacetonato and o-benzoquinonediimine chelate rings
    • MilcÌŒić, M. K.; Ostojić, B. D.; Zarić, S. D. Are chelate rings aromatic? Calculations of magnetic properties of acetylacetonato and o-benzoquinonediimine chelate rings Inorg. Chem. 2007, 46, 7109-7114
    • (2007) Inorg. Chem. , vol.46 , pp. 7109-7114
    • Milčić, M.K.1    Ostojić, B.D.2    Zarić, S.D.3
  • 22
    • 84866124167 scopus 로고    scopus 로고
    • Metallapyrimidines and metallapyrimidiniums from oxidative addition of pyrazolate N-N bonds to niobium(III), niobium(IV), and tantalum(IV) metal centers and assessment of their aromatic character
    • Perera, T. H.; Lord, R. L.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H. Metallapyrimidines and metallapyrimidiniums from oxidative addition of pyrazolate N-N bonds to niobium(III), niobium(IV), and tantalum(IV) metal centers and assessment of their aromatic character Organometallics 2012, 31, 5971-5974
    • (2012) Organometallics , vol.31 , pp. 5971-5974
    • Perera, T.H.1    Lord, R.L.2    Heeg, M.J.3    Schlegel, H.B.4    Winter, C.H.5
  • 24
    • 0000662399 scopus 로고    scopus 로고
    • An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties
    • Schleyer, P. v. R.; Jiao, H.; Hommes, N. J. R. v. E.; Malkin, V. G.; Malkina, O. L. An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties J. Am. Chem. Soc. 1997, 119, 12669-12670
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 12669-12670
    • Schleyer, P.V.R.1    Jiao, H.2    Hommes, N.J.R.V.E.3    Malkin, V.G.4    Malkina, O.L.5
  • 25
    • 0001657090 scopus 로고    scopus 로고
    • Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
    • Bohmann, J. A.; Weinhold, F.; Farrar, T. C. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations J. Chem. Phys. 1997, 107, 1173-1184
    • (1997) J. Chem. Phys. , vol.107 , pp. 1173-1184
    • Bohmann, J.A.1    Weinhold, F.2    Farrar, T.C.3
  • 27
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
    • Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis Can. J. Phys. 1980, 58, 1200-1211
    • (1980) Can. J. Phys. , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 28
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 29
    • 0000189651 scopus 로고
    • Density functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 30
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem. 1994, 98, 11623-11627
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 31
    • 36448999709 scopus 로고
    • Pseudopotential approaches to Ca, Sr, and Ba hydrides-Why are some alkaline-earth Mx2 compounds bent?
    • Kaupp, M.; Schleyer, P. V.; Stoll, H.; Preuss, H. Pseudopotential approaches to Ca, Sr, and Ba hydrides-Why are some alkaline-earth Mx2 compounds bent? J. Chem. Phys. 1991, 94, 1360-1366
    • (1991) J. Chem. Phys. , vol.94 , pp. 1360-1366
    • Kaupp, M.1    Schleyer, P.V.2    Stoll, H.3    Preuss, H.4
  • 32
    • 84944675147 scopus 로고
    • Ab-initio energy-adjusted pseudopotentials for elements of groups 13-17
    • Bergner, A.; Dolg, M.; Kuchle, W.; Stoll, H.; Preuss, H. Ab-initio energy-adjusted pseudopotentials for elements of groups 13-17 Mol. Phys. 1993, 80, 1431-1441
    • (1993) Mol. Phys. , vol.80 , pp. 1431-1441
    • Bergner, A.1    Dolg, M.2    Kuchle, W.3    Stoll, H.4    Preuss, H.5
  • 33
    • 0041857031 scopus 로고
    • Relativistic and correlation-effects for element 105 (Hahnium, Ha)-A comparative-study of M and Mo (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
    • Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. Relativistic and correlation-effects for element 105 (Hahnium, Ha)-A comparative-study of M and Mo (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials J. Phys. Chem. 1993, 97, 5852-5859
    • (1993) J. Phys. Chem. , vol.97 , pp. 5852-5859
    • Dolg, M.1    Stoll, H.2    Preuss, H.3    Pitzer, R.M.4
  • 35
    • 0001122358 scopus 로고    scopus 로고
    • Stability analysis for solutions of the closed shell Kohn-Sham equation
    • Bauernschmitt, R.; Ahlrichs, R. Stability analysis for solutions of the closed shell Kohn-Sham equation J. Chem. Phys. 1996, 104, 9047
    • (1996) J. Chem. Phys. , vol.104 , pp. 9047
    • Bauernschmitt, R.1    Ahlrichs, R.2
  • 36
    • 84986439201 scopus 로고
    • Optimization of equilibrium geometries and transition structures
    • Schlegel, H. B. Optimization of equilibrium geometries and transition structures J. Comput. Chem. 1982, 3, 214-18
    • (1982) J. Comput. Chem. , vol.3 , pp. 214-218
    • Schlegel, H.B.1
  • 37
    • 33751044609 scopus 로고
    • The path of chemical reactions-The IRC approach
    • Fukui, K. The path of chemical reactions-The IRC approach Acc. Chem. Res. 1981, 14, 363-368
    • (1981) Acc. Chem. Res. , vol.14 , pp. 363-368
    • Fukui, K.1
  • 40
    • 1242268874 scopus 로고    scopus 로고
    • A comparison of models for calculating nuclear magnetic resonance shielding tensors
    • Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. A comparison of models for calculating nuclear magnetic resonance shielding tensors J. Chem. Phys. 1996, 104, 5497-5509
    • (1996) J. Chem. Phys. , vol.104 , pp. 5497-5509
    • Cheeseman, J.R.1    Trucks, G.W.2    Keith, T.A.3    Frisch, M.J.4
  • 43
    • 77950287308 scopus 로고    scopus 로고
    • Tetranuclear uranium clusters by reductive cleavage of 3,5-dimethylpyrazolate
    • Rinehart, J. D.; Kozimor, S. A.; Long, J. R. Tetranuclear uranium clusters by reductive cleavage of 3,5-dimethylpyrazolate Angew. Chem., Int. Ed. 2010, 49, 2560-2564
    • (2010) Angew. Chem., Int. Ed. , vol.49 , pp. 2560-2564
    • Rinehart, J.D.1    Kozimor, S.A.2    Long, J.R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.