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Volumn 7, Issue 2, 2008, Pages 147-154

Theoretical study of classical isomers tropylium, azatropylium, phosphatropylium, and arsatropylium cations: Structure, properties and aromaticity

Author keywords

Aromaticity; Density functional theory; Hetero systems tropylium; Nucleus independent chemical shift; Tropylium cation

Indexed keywords


EID: 70350156841     PISSN: 10241221     EISSN: 17451167     Source Type: Journal    
DOI: 10.1080/10241220802436271     Document Type: Article
Times cited : (7)

References (28)
  • 1
    • 0029840204 scopus 로고    scopus 로고
    • Relative stabilities and hydride affinities of silatropylium and silabenzyl cations and their isomers
    • A. Nicolaides and L. Radom, Relative stabilities and hydride affinities of silatropylium and silabenzyl cations and their isomers, J. Am. Chem. Soc. 118, 10561 (1996).
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 10561
    • Nicolaides, A.1    Radom, L.2
  • 3
    • 51849086815 scopus 로고    scopus 로고
    • Theoretical studies on the structures, properties, and aromaticity of germatropylium cations
    • R. Ghiasi, Theoretical studies on the structures, properties, and aromaticity of germatropylium cations, Main Group Chem. 5, 203 (2006).
    • (2006) Main Group Chem , vol.5 , pp. 203
    • Ghiasi, R.1
  • 5
    • 15044360554 scopus 로고    scopus 로고
    • The mono- and di-silanaphthalene: Structure, properties, and aromaticity
    • R. Ghiasi, The mono- and di-silanaphthalene: structure, properties, and aromaticity, J. Mol. Struct (THEOCHEM) 718, 225 (2005).
    • (2005) J. Mol. Struct (THEOCHEM) , vol.718 , pp. 225
    • Ghiasi, R.1
  • 6
    • 26644431589 scopus 로고    scopus 로고
    • A computational study of the arsabenzenes: Structure, properties and aromaticity
    • 154 R. Ghiasi
    • R. Ghiasi, A computational study of the arsabenzenes: Structure, properties and aromaticity, J. Organomet. Chem. 690, 4761 (2005).154 R. Ghiasi
    • (2005) J. Organomet. Chem. , vol.690 , Issue.4761
    • Ghiasi, R.1
  • 8
    • 0031466856 scopus 로고    scopus 로고
    • Classical and non classical isomers of tropylium, silatropylium, and germatropylium cation
    • A. Nicolaides and L. Radom, Classical and non classical isomers of tropylium, silatropylium, and germatropylium cation, J. Am. Chem. Soc. 119, 11933 (1997).
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 11933
    • Nicolaides, A.1    Radom, L.2
  • 10
    • 45449123708 scopus 로고
    • Analysis of the geometry of the hydroxymethyl radical by the ''different hybrids for different spins'' natural bond orbital procedure
    • J.E. Carpenter and F. Weinhold, Analysis of the geometry of the hydroxymethyl radical by the ''different hybrids for different spins'' natural bond orbital procedure, J. Mol. Struct. (THEOCHEM) 169, 41 (1988).
    • (1988) J. Mol. Struct. (THEOCHEM) , vol.169 , pp. 41
    • Carpenter, J.E.1    Weinhold, F.2
  • 11
    • 0000189651 scopus 로고
    • Density-functional thermochemistry III. The Role of Exact exchange
    • A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 12
    • 0344980861 scopus 로고
    • Fifth order Moeller-Plesset perturbation theory: Comparison of existing correlation methods and implementation of new methods correct to fifth order
    • K. Raghavachari, J.A. Pople, E.S. Replogle and M. Head-Gordon, Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order, J. Phys. Chem. 94, 5579 (1990).
    • (1990) J. Phys. Chem. , vol.94 , pp. 5579
    • Raghavachari, K.1    Pople, J.A.2    Replogle, E.S.3    Head-Gordon, M.4
  • 13
    • 26844534384 scopus 로고
    • Self-consistent molecular orbital methods XX. A basis set for correlated wave functions
    • R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions, J. Chem. Phys. 72, 650 (1980).
    • (1980) J. Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 14
    • 1242268874 scopus 로고    scopus 로고
    • A comparison of models for calculating nuclear magnetic resonance shielding tensors
    • J.R. Cheeseman, M.J. Frisch, G.W. Trucks and T.A. Keith, A comparison of models for calculating nuclear magnetic resonance shielding tensors, J. Chem. Phys. 104, 5497 (1996).
    • (1996) J. Chem. Phys. , vol.104 , pp. 5497
    • Cheeseman, J.R.1    Frisch, M.J.2    Trucks, G.W.3    Keith, T.A.4
  • 15
    • 0000197433 scopus 로고
    • Calculation of magnetic response properties using a continuous set of gauge transformations
    • T.A. Keith and R.F.W. Bader, Calculation of magnetic response properties using a continuous set of gauge transformations, Chem. Phys. Lett. 210, 223 (1993).
    • (1993) Chem. Phys. Lett. , vol.210 , pp. 223
    • Keith, T.A.1    Bader, R.F.W.2
  • 16
    • 36549026606 scopus 로고
    • Calculation of magnetic response properties using atoms in molecules
    • T.A. Keith and R.F.W. Bader, Calculation of magnetic response properties using atoms in molecules, Chem. Phys. Lett. 194, 1 (1992).
    • (1992) Chem. Phys. Lett. , vol.194 , pp. 1
    • Keith, T.A.1    Bader, R.F.W.2
  • 18
    • 0031930407 scopus 로고    scopus 로고
    • Aromaticity in porphyrines: An analysis based on molecular geometries and nucleus independent chemical shifts, Angew
    • M.K. Cyranski, T.M. Krygowski, M. Wisiorowski, N.J.R. van Eikema Hommes and P.V.R. Schleyer, Aromaticity in porphyrines: an analysis based on molecular geometries and nucleus independent chemical shifts, Angew. Chem. Int. Ed. 37, 177 (1998).
    • (1998) Chem. Int. Ed. , vol.37 , Issue.177
    • Cyranski, M.K.1    Krygowski, T.M.2    Wisiorowski, M.3    van Eikema Hommes, N.J.R.4    Schleyer, P.V.R.5
  • 20
    • 11744305193 scopus 로고
    • Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
    • K. Wolinski, J.F. Hilton and P. Pulay, Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations, J. Am. Chem. Soc. 112, 8251 (1990).
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
    • Wolinski, K.1    Hilton, J.F.2    Pulay, P.3
  • 21
    • 40749094858 scopus 로고
    • Self-consistent perturbation theory of diamagnetism I. A gauge-invariant LCAO method for N.M.R. chemical shifts
    • R. Ditchfield, Self-consistent perturbation theory of diamagnetism I. A gauge-invariant LCAO method for N.M.R. chemical shifts, Mol. Phys. 27, 789 (1974).
    • (1974) Mol. Phys. , vol.27 , pp. 789
    • Ditchfield, R.1
  • 23
    • 33845183253 scopus 로고
    • Absolute electronegativity and hardness: Applications to organic chemistry
    • R.G. Pearson, Absolute electronegativity and hardness: applications to organic chemistry, J. Org. Chem. 54, 1423 (1989).
    • (1989) J. Org. Chem. , vol.54 , pp. 1423
    • Pearson, R.G.1
  • 24
    • 0347136120 scopus 로고
    • New measures of aromaticity: Absolute hardness and relative hardness
    • Z. Zhou and R.G. Parr, New measures of aromaticity: absolute hardness and relative hardness, J. Am. Chem. Soc. 111, 7371 (1989).
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 7371
    • Zhou, Z.1    Parr, R.G.2
  • 25
    • 0001873937 scopus 로고
    • Paratropicity and antiaromaticity: Role of the homo-lumo energy gap
    • A. Minsky, A.Y. Meyer and M. Rabinovitz, Paratropicity and antiaromaticity: role of the homo-lumo energy gap, Tetrahedron 41, 785 (1985).
    • (1985) Tetrahedron , vol.41 , pp. 785
    • Minsky, A.1    Meyer, A.Y.2    Rabinovitz, M.3
  • 26
    • 33845278822 scopus 로고
    • Electronic spectra and chemical reactivity
    • R.G. Pearson, Electronic spectra and chemical reactivity, J. Am. Chem. Soc. 110, 2092 (1988).
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 2092
    • Pearson, R.G.1
  • 27
    • 0037177755 scopus 로고    scopus 로고
    • n (n = 176): Energy differences, HOMO-LUMO band gaps, and aromaticity
    • A.F.JalboutandS.Fernandez
    • n (n = 176): energy differences, HOMO-LUMO band gaps, and aromaticity, J. Mol. Struct (TEOCHEM) 584, 169 (2002).
    • (2002) J. Mol. Struct (TEOCHEM) , vol.584 , pp. 169
  • 28
    • 0000662399 scopus 로고    scopus 로고
    • An evaluation of the aromaticity of inorganic rongs: Refined evidence from magnetic properties
    • P.V.R. Schleyer, H. Jiao, N.J.R.V.E. Hommes, V.G. Malkin and O. Malkina, An evaluation of the aromaticity of inorganic rongs: refined evidence from magnetic properties, J. Am. Chem. Soc. 119, 12669 (1997).
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 12669
    • Schleyer, P.V.R.1    Jiao, H.2    Hommes, N.J.R.V.E.3    Malkin, V.G.4    Malkina, O.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.