메뉴 건너뛰기




Volumn 118, Issue 6, 2014, Pages 1113-1122

Interpretation of electron delocalization in benzene, cyclobutadiene, and borazine based on visualization of individual molecular orbital contributions to the induced magnetic field

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84894081507     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp411410r     Document Type: Article
Times cited : (64)

References (41)
  • 1
    • 14544277755 scopus 로고
    • Zur Quantenthorie der Doppelbindung
    • Hückel, E. Zur Quantenthorie der Doppelbindung Z. Phys 1930, 60, 423-456
    • (1930) Z. Phys , vol.60 , pp. 423-456
    • Hückel, E.1
  • 2
    • 0000630951 scopus 로고    scopus 로고
    • Introduction: Aromaticity
    • Schleyer, P.; von, R. Introduction: Aromaticity Chem. Rev. 2001, 101, 1115-1118
    • (2001) Chem. Rev. , vol.101 , pp. 1115-1118
    • Schleyer, P.1    Von, R.2
  • 3
    • 27744550549 scopus 로고    scopus 로고
    • Introduction: Delocalization - Pi and Sigma
    • DOI 10.1021/cr030095y
    • Schleyer, P.; von, R. Introduction: Delocalization-Pi and Sigma Chem. Rev. 2005, 105, 3433-3435 (Pubitemid 41622390)
    • (2005) Chemical Reviews , vol.105 , Issue.10 , pp. 3433-3435
    • Von Rague Schleyer, P.1
  • 4
    • 84862521445 scopus 로고    scopus 로고
    • Quantification of "fuzzy" Chemical Concepts: A Computational Perspective
    • Gonthier, J. F.; Steinmann, S. N.; Wodrich, M. D.; Corminboeuf, C. Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective Chem. Soc. Rev. 2012, 41, 4671-4687
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 4671-4687
    • Gonthier, J.F.1    Steinmann, S.N.2    Wodrich, M.D.3    Corminboeuf, C.4
  • 5
    • 63849335933 scopus 로고    scopus 로고
    • What Is.Aromaticity: A Critique of the Concept of Aromaticity - Can It Really Be Defined?
    • Stanger, A. What Is...Aromaticity: A Critique of the Concept of Aromaticity-Can It Really Be Defined? Chem. Commun. 2009, 15, 1939-1947
    • (2009) Chem. Commun. , vol.15 , pp. 1939-1947
    • Stanger, A.1
  • 6
    • 0345674016 scopus 로고
    • Molecular Orbital Theory of Aromatic Ring Currents
    • Pople, J. A. Molecular Orbital Theory of Aromatic Ring Currents Mol. Phys. 1958, 1, 175-180
    • (1958) Mol. Phys. , vol.1 , pp. 175-180
    • Pople, J.A.1
  • 7
    • 27744530363 scopus 로고    scopus 로고
    • Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
    • DOI 10.1021/cr030088+
    • 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 (Pubitemid 41630338)
    • (2005) Chemical Reviews , vol.105 , Issue.10 , pp. 3842-3888
    • Chen, Z.1    Wannere, C.S.2    Corminboeuf, C.3    Puchta, R.4    Von Rague Schleyer, P.5
  • 10
    • 77956566212 scopus 로고    scopus 로고
    • Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The Case of the E122-Spherenes (E = Ge, Sn, Pb)
    • Castro, A. C.; Osorio, E.; Jiménez-Halla, J. O. C.; Matito, E.; Tiznado, W.; Merino, G. Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The Case of the E122-Spherenes (E = Ge, Sn, Pb) J. Chem. Theory Comput. 2010, 6, 2701-2705
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 2701-2705
    • Castro, A.C.1    Osorio, E.2    Jiménez-Halla, J.O.C.3    Matito, E.4    Tiznado, W.5    Merino, G.6
  • 11
    • 0942268769 scopus 로고    scopus 로고
    • Assessment of Aromaticity via Molecular Response Properties
    • Lazzeretti, P. Assessment of Aromaticity via Molecular Response Properties Phys. Chem. Chem. Phys. 2004, 6, 217-223
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 217-223
    • Lazzeretti, P.1
  • 13
    • 0000662399 scopus 로고    scopus 로고
    • An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties
    • Schleyer, P. v. R.; Jiao, H.; Eikema Hommes, N. J. R.; Malkin, V. G.; Malkina, O. 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, V.P.R.1    Jiao, H.2    Eikema Hommes, N.J.R.3    Malkin, V.G.4    Malkina, O.5
  • 14
    • 0000389614 scopus 로고
    • Theory of the Magnetic Susceptibility and NMR Chemical Shift in Terms of Localized Quantities
    • Kutzelnigg, W. Theory of the Magnetic Susceptibility and NMR Chemical Shift in Terms of Localized Quantities Isr. J. Chem. 1980, 19, 193-200
    • (1980) Isr. J. Chem. , vol.19 , pp. 193-200
    • Kutzelnigg, W.1
  • 15
    • 3142753249 scopus 로고
    • A Fast Intrinsic Localization Procedure Applicable for Ab Initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions
    • Pipek, J.; Mezey, P. J. A Fast Intrinsic Localization Procedure Applicable for Ab Initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions J. Chem. Phys. 1989, 90, 4916-4926
    • (1989) J. Chem. Phys. , vol.90 , pp. 4916-4926
    • Pipek, J.1    Mezey, P.J.2
  • 17
    • 0042879754 scopus 로고    scopus 로고
    • Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts
    • Heine, T.; Schleyer, P. v. R.; Corminboeuf, C.; Seifert, G.; Reviakine, R.; Weber, J. Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts J. Phys. Chem. A 2003, 107, 6470-6475
    • (2003) J. Phys. Chem. A , vol.107 , pp. 6470-6475
    • Heine, T.1    Schleyer, V.P.R.2    Corminboeuf, C.3    Seifert, G.4    Reviakine, R.5    Weber, J.6
  • 18
    • 40749094858 scopus 로고
    • Self-Consistent Perturbation Theory of Diamagnetism
    • Ditchfield, R. Self-Consistent Perturbation Theory of Diamagnetism Mol. Phys. 1974, 27, 789-807
    • (1974) Mol. Phys. , vol.27 , pp. 789-807
    • Ditchfield, R.1
  • 20
    • 34250379451 scopus 로고    scopus 로고
    • Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria
    • DOI 10.1002/chem.200700154
    • Wodrich, M. D.; Corminboeuf, C.; Park, S.; Schleyer, P. v. R. Double Aromaticity in Monocyclic Carbon, Boron, And Borocarbon Rings Based on Magnetic Criteria Chem.-Eur. J. 2007, 13, 4582-4593 (Pubitemid 46925565)
    • (2007) Chemistry - A European Journal , vol.13 , Issue.16 , pp. 4582-4593
    • Wodrich, M.D.1    Corminboeuf, C.2    Park, S.S.3    Von Rague Schleyer, P.4
  • 22
    • 33847278927 scopus 로고    scopus 로고
    • Implications of Molecular Orbital Symmetries and Energies for the Electron Delocalization of Inorganic Clusters
    • Corminboeuf, C.; King, R. B.; Schleyer, P. v. R. Implications of Molecular Orbital Symmetries and Energies for the Electron Delocalization of Inorganic Clusters Chem. Phys. Chem. 2007, 8, 391-398
    • (2007) Chem. Phys. Chem. , vol.8 , pp. 391-398
    • Corminboeuf, C.1    King, R.B.2    Schleyer, V.P.R.3
  • 23
    • 0942279537 scopus 로고    scopus 로고
    • Induced Magnetic Fields in Aromatic [n]-Annulenes - Interpretation of NICS Tensor Components
    • Corminboeuf, C.; Heine, T.; Seifert, G.; Schleyer, P. v. R.; Weber, J. Induced Magnetic Fields in Aromatic [n]-Annulenes-Interpretation of NICS Tensor Components Phys. Chem. Chem. Phys. 2004, 6, 273-276
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 273-276
    • Corminboeuf, C.1    Heine, T.2    Seifert, G.3    Schleyer, V.P.R.4    Weber, J.5
  • 24
    • 0942268771 scopus 로고    scopus 로고
    • On the Orbital Analysis of Magnetic Properties
    • Steiner, E.; Fowler, P. W. On the Orbital Analysis of Magnetic Properties Phys. Chem. Chem. Phys. 2004, 6, 261-272
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 261-272
    • Steiner, E.1    Fowler, P.W.2
  • 25
    • 0035528892 scopus 로고    scopus 로고
    • Ab Initio Calculation of the Anisotropy Effect of Multiple Bonds and the Ring Current Effect of Arenes - Application in Conformational and Configurational Analysis
    • Klod, S.; Kleinpeter, E. Ab Initio Calculation of the Anisotropy Effect of Multiple Bonds and the Ring Current Effect of Arenes-application in Conformational and Configurational Analysis J. Chem. Soc., Perkin Trans. 2 2001, 1893-1898
    • (2001) J. Chem. Soc., Perkin Trans. 2 , pp. 1893-1898
    • Klod, S.1    Kleinpeter, E.2
  • 26
    • 84872593325 scopus 로고    scopus 로고
    • Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity, and Chemical Bonding
    • Karadakov, B. P.; Horner, E. K. Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity, And Chemical Bonding J. Phys. Chem. A 2013, 117, 518-523
    • (2013) J. Phys. Chem. A , vol.117 , pp. 518-523
    • Karadakov, B.P.1    Horner, E.K.2
  • 27
    • 4644244330 scopus 로고    scopus 로고
    • The Induced Magnetic Field in Cyclic Molecules
    • Merino, G.; Heine, T.; Seifert, G. The Induced Magnetic Field in Cyclic Molecules Chem.-Eur. J. 2004, 10, 4367-4371
    • (2004) Chem. - Eur. J. , vol.10 , pp. 4367-4371
    • Merino, G.1    Heine, T.2    Seifert, G.3
  • 28
    • 84873143858 scopus 로고    scopus 로고
    • Aromaticity Variation in BN Substituted Triphenylene: A Theoretical Study
    • Papadopoulos, A. G.; Charistos, N. D.; Sigalas, M. P. Aromaticity Variation in BN Substituted Triphenylene: A Theoretical Study AIP Conf. Proc. 2012, 1504, 1223-1226
    • (2012) AIP Conf. Proc. , vol.1504 , pp. 1223-1226
    • Papadopoulos, A.G.1    Charistos, N.D.2    Sigalas, M.P.3
  • 29
    • 84871395707 scopus 로고    scopus 로고
    • 12] Cluster through Chemical Shift Tensor Maps
    • 12] Cluster through Chemical Shift Tensor Maps Chem. Phys. Lett. 2013, 555, 282-285
    • (2013) Chem. Phys. Lett. , vol.555 , pp. 282-285
    • Muñoz-Castro, A.1
  • 31
    • 33846579265 scopus 로고    scopus 로고
    • Contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules
    • DOI 10.1002/jcc.20548
    • Heine, T.; Islas, R.; Merino, G. σ and π Contributions to the Induced Magnetic Field: Indicators for the Mobility of Electrons in Molecules J. Comput. Chem. 2007, 28, 302-309 (Pubitemid 46180495)
    • (2007) Journal of Computational Chemistry , vol.28 , Issue.1 , pp. 302-309
    • Heine, T.1    Islas, R.2    Merino, G.3
  • 35
    • 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, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 36
    • 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, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 38
    • 2842565972 scopus 로고    scopus 로고
    • Generalized Gradient Approximation for the Exchange-Correlation Hole of a Many-Electron System
    • Perdew, J. P.; Burke, K.; Wang, Y. Generalized Gradient Approximation for the Exchange-Correlation Hole of a Many-Electron System Phys. Rev. B 1996, 54, 16533
    • (1996) Phys. Rev. B , vol.54 , pp. 16533
    • Perdew, J.P.1    Burke, K.2    Wang, Y.3
  • 39
    • 0000797458 scopus 로고
    • Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory
    • Schreckenbach, G.; Ziegler, T. Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory J. Phys. Chem. 1995, 99, 606
    • (1995) J. Phys. Chem. , vol.99 , pp. 606
    • Schreckenbach, G.1    Ziegler, T.2
  • 40
    • 77952362297 scopus 로고    scopus 로고
    • release; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 2010.
    • Amsterdam Density Functional (ADF) Code, release 2010; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 2010; http://www.scm.com.
    • (2010) Amsterdam Density Functional (ADF) Code
  • 41
    • 84894052473 scopus 로고    scopus 로고
    • Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki: Greece.
    • Charistos, N. D.; Sigalas, M. P. MIMAF (Molecular Induced MAgnetic Fields); Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki: Greece, 2010.
    • (2010) MIMAF (Molecular Induced MAgnetic Fields)
    • Charistos, N.D.1    Sigalas, M.P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.