메뉴 건너뛰기




Volumn 5, Issue 2, 2012, Pages 117-123

Is graphene aromatic?

Author keywords

adaptive natural density partitioning (AdNDP); aromaticity; chemical bonding; electronic aromaticity indices; Graphene; multicenter indice (MCI)

Indexed keywords


EID: 84856719559     PISSN: 19980124     EISSN: 19980000     Source Type: Journal    
DOI: 10.1007/s12274-011-0192-z     Document Type: Article
Times cited : (106)

References (50)
  • 6
    • 49449091072 scopus 로고    scopus 로고
    • Approaching ballistic transport in suspended graphene
    • Du, X.; Skachko, I.; Barker, A.; Andrei, E. Y. Approaching ballistic transport in suspended graphene. Nat. Nanotechnol. 2008, 3, 491-495.
    • (2008) Nat. Nanotechnol. , vol.3 , pp. 491-495
    • Du, X.1    Skachko, I.2    Barker, A.3    Andrei, E.Y.4
  • 8
    • 65549135185 scopus 로고    scopus 로고
    • Effective elastic mechanical properties of single layer graphene sheets
    • Scarpa, F.; Adhikari, S.; Phani, A. S. Effective elastic mechanical properties of single layer graphene sheets. Nanotechnology2009, 20, 065709.
    • (2009) Nanotechnology , vol.20 , pp. 065709
    • Scarpa, F.1    Adhikari, S.2    Phani, A.S.3
  • 11
    • 43649097530 scopus 로고    scopus 로고
    • Nanographenes as active components of single-molecule electronics and how a scanning tunneling microscope puts them to work
    • Müllen, K.; Rabe, J. P. Nanographenes as active components of single-molecule electronics and how a scanning tunneling microscope puts them to work. Acc. Chem. Res. 2008, 41, 511-520.
    • (2008) Acc. Chem. Res. , vol.41 , pp. 511-520
    • Müllen, K.1    Rabe, J.P.2
  • 13
    • 0002530663 scopus 로고
    • Sur la constitution des substances aromatiques
    • Kekulé, A. Sur la constitution des substances aromatiques. Bull. Soc. Chim. Fr. (Paris)1865, 3, 98-110.
    • (1865) Bull. Soc. Chim. Fr. (Paris) , vol.3 , pp. 98-110
    • Kekulé, A.1
  • 14
    • 0009100520 scopus 로고
    • Note sur quelques produits de substitution de la benzene
    • Kekulé, A. Note sur quelques produits de substitution de la benzene. Bull. Acad. Roy. Belg. 1866, 119, 551-563.
    • (1866) Bull. Acad. Roy. Belg. , vol.119 , pp. 551-563
    • Kekulé, A.1
  • 15
    • 0010871890 scopus 로고
    • Untersuchungen über aromatische Verbindungen
    • Kekulé, A. Untersuchungen über aromatische Verbindungen. Ann. Chem. 1866, 137, 129-136.
    • (1866) Ann. Chem. , vol.137 , pp. 129-136
    • Kekulé, A.1
  • 16
    • 0010762104 scopus 로고
    • Quantentheoretische Beiträge zum Benzolproblem
    • Hückel, P. Z. Quantentheoretische Beiträge zum Benzolproblem. Z. Phys. 1931, 70, 204-286.
    • (1931) Z. Phys. , vol.70 , pp. 204-286
    • Hückel, P.Z.1
  • 20
    • 34548792831 scopus 로고    scopus 로고
    • Novel precursors for boron nanotubes: The competition of two-center and three-center bonding in boron sheets
    • Tang, H.; Ismail-Beigi, S. Novel precursors for boron nanotubes: The competition of two-center and three-center bonding in boron sheets. Phys. Rev. Lett. 2007, 99, 115501.
    • (2007) Phys. Rev. Lett. , vol.99 , pp. 115501
    • Tang, H.1    Ismail-Beigi, S.2
  • 21
    • 70749104798 scopus 로고    scopus 로고
    • Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
    • Tang, H.; Ismail-Beigi, S. Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures. Phys. Rev. B2009, 80, 134113.
    • (2009) Phys. Rev. B , vol.80 , pp. 134113
    • Tang, H.1    Ismail-Beigi, S.2
  • 22
    • 37749025164 scopus 로고    scopus 로고
    • Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties
    • Yang, X.; Ding, Y.; Ni, J. Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties. Phys. Rev. B2008, 77, 041402.
    • (2008) Phys. Rev. B , vol.77 , pp. 041402
    • Yang, X.1    Ding, Y.2    Ni, J.3
  • 24
    • 50849126065 scopus 로고    scopus 로고
    • Developing paradigms of chemical bonding: Adaptive natural density partitioning
    • Zubarev, D. Y.; Boldyrev, A. I. Developing paradigms of chemical bonding: Adaptive natural density partitioning. Phys. Chem. Chem. Phys. 2008, 10, 5207-5217.
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 5207-5217
    • Zubarev, D.Y.1    Boldyrev, A.I.2
  • 25
    • 57449111892 scopus 로고    scopus 로고
    • Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density partitioning
    • Zubarev, D. Y.; Boldyrev, A. I. Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density partitioning. J. Org. Chem. 2008, 73, 9251-9258.
    • (2008) J. Org. Chem. , vol.73 , pp. 9251-9258
    • Zubarev, D.Y.1    Boldyrev, A.I.2
  • 26
    • 61749087750 scopus 로고    scopus 로고
    • Deciphering chemical bonding in golden cages
    • Zubarev, D. Y.; Boldyrev, A. I. Deciphering chemical bonding in golden cages. J. Phys. Chem. A2009, 113, 866-868.
    • (2009) J. Phys. Chem. A , vol.113 , pp. 866-868
    • Zubarev, D.Y.1    Boldyrev, A.I.2
  • 27
    • 77950881336 scopus 로고    scopus 로고
    • The chemical bonding of Re3Cl9 and Re3Cl9 2-revealed by the adaptive natural density partitioning analyses
    • Sergeeva, A. P.; Boldyrev, A. I. The chemical bonding of Re3Cl9 and Re3Cl9 2-revealed by the adaptive natural density partitioning analyses. Comment. Inorg. Chem. 2010, 31, 2-12.
    • (2010) Comment. Inorg. Chem. , vol.31 , pp. 2-12
    • Sergeeva, A.P.1    Boldyrev, A.I.2
  • 28
    • 0035910587 scopus 로고    scopus 로고
    • Counter-rotating ring currents in coronene and corannulene
    • Steiner, E.; Fowler, P. W.; Jenneskens, L. W. Counter-rotating ring currents in coronene and corannulene. Angew. Chem. Int. Ed. 2001, 40, 362-366.
    • (2001) Angew. Chem. Int. Ed. , vol.40 , pp. 362-366
    • Steiner, E.1    Fowler, P.W.2    Jenneskens, L.W.3
  • 30
    • 77956992061 scopus 로고    scopus 로고
    • Patterns of ring current in coronene isomers
    • Balaban, A. T.; Bean, D. E.; Fowler, P. W. Patterns of ring current in coronene isomers. Acta Chim. Slov. 2010, 57, 507-512.
    • (2010) Acta Chim. Slov. , vol.57 , pp. 507-512
    • Balaban, A.T.1    Bean, D.E.2    Fowler, P.W.3
  • 31
    • 27744481399 scopus 로고    scopus 로고
    • Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
    • Poater, J.; Duran, M.; Solà, M.; Silvi, B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chem. Rev. 2005, 105, 3911-3947.
    • (2005) Chem. Rev. , vol.105 , pp. 3911-3947
    • Poater, J.1    Duran, M.2    Solà, M.3    Silvi, B.4
  • 32
    • 27744549322 scopus 로고    scopus 로고
    • Description of electron delocalization via the analysis of molecular fields
    • Merino, G.; Vela, A.; Heine, T. Description of electron delocalization via the analysis of molecular fields. Chem. Rev. 2005, 105, 3812-3841.
    • (2005) Chem. Rev. , vol.105 , pp. 3812-3841
    • Merino, G.1    Vela, A.2    Heine, T.3
  • 33
    • 22544482677 scopus 로고    scopus 로고
    • Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
    • Bultinck, P.; Ponec, R.; van Damme, S. Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons. J. Phys. Org. Chem. 2005, 18, 706-718.
    • (2005) J. Phys. Org. Chem. , vol.18 , pp. 706-718
    • Bultinck, P.1    Ponec, R.2    van Damme, S.3
  • 34
    • 58149144568 scopus 로고    scopus 로고
    • Analysis of Hückel's [4n + 2]_rule through electronic delocalization measures
    • Feixas, F.; Matito, E.; Solà, M.; Poater, J. Analysis of Hückel's [4n + 2]_rule through electronic delocalization measures. J. Phys. Chem. A2008, 112, 13231-13238.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 13231-13238
    • Feixas, F.1    Matito, E.2    Solà, M.3    Poater, J.4
  • 35
    • 79952192924 scopus 로고    scopus 로고
    • Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
    • Feixas, F.; Matito, E.; Duran, M.; Poater, J.; Solà, M. Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character. Theor. Chem. Acc. 2011, 128, 419-431.
    • (2011) Theor. Chem. Acc. , vol.128 , pp. 419-431
    • Feixas, F.1    Matito, E.2    Duran, M.3    Poater, J.4    Solà, M.5
  • 36
    • 77951115886 scopus 로고    scopus 로고
    • A test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters. An appraisal of electronic and magnetic indicators of aromaticity
    • Feixas, F.; Jimenez-Halla, J. O. C.; Matito, E.; Poater, J.; Solà, M. A test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters. An appraisal of electronic and magnetic indicators of aromaticity. J. Chem. Theory Comput. 2010, 6, 1118-1130.
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1118-1130
    • Feixas, F.1    Jimenez-Halla, J.O.C.2    Matito, E.3    Poater, J.4    Solà, M.5
  • 37
    • 84855179084 scopus 로고    scopus 로고
    • A critical assessment of the performance of magnetic and electronic indices of aromaticity
    • Solà, M.; Feixas, F.; Jimenez-Halla, J. O. C.; Matito, E.; Poater, J. A critical assessment of the performance of magnetic and electronic indices of aromaticity. Symmetry2010, 2, 1156-1179.
    • (2010) Symmetry , vol.2 , pp. 1156-1179
    • Solà, M.1    Feixas, F.2    Jimenez-Halla, J.O.C.3    Matito, E.4    Poater, J.5
  • 38
    • 6344261884 scopus 로고    scopus 로고
    • Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity
    • Poater, J.; Solà, M.; Viglione, R. G.; Zanasi, R. Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity. J. Org. Chem. 2004, 69, 7537-7542.
    • (2004) J. Org. Chem. , vol.69 , pp. 7537-7542
    • Poater, J.1    Solà, M.2    Viglione, R.G.3    Zanasi, R.4
  • 39
    • 34248159511 scopus 로고    scopus 로고
    • Electron delocalization and aromaticity measures within the Hückel molecular orbital method
    • Matito, E.; Feixas, F.; Solà, M. Electron delocalization and aromaticity measures within the Hückel molecular orbital method. J. Mol. Struct. (Theochem)2007, 811, 3-11.
    • (2007) J. Mol. Struct. (Theochem) , vol.811 , pp. 3-11
    • Matito, E.1    Feixas, F.2    Solà, M.3
  • 42
    • 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
  • 43
    • 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. B1988, 37, 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 44
    • 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
  • 46
    • 78650811281 scopus 로고    scopus 로고
    • Swiss National Supercomputing Centre, Manno (Switzerland)
    • Varetto, U. Molekel 5. 4. 0. 8, Swiss National Supercomputing Centre, Manno (Switzerland).
    • Molekel 5.4.0.8
    • Varetto, U.1
  • 48
    • 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, P.V.R.5
  • 49
    • 84986513726 scopus 로고
    • Calculation of the average properties of atoms in molecules. II
    • Biegler-König, F. W.; Bader, R. F. W.; Tang, T. H. Calculation of the average properties of atoms in molecules. II. J. Comput. Chem. 1982, 3, 317-328.
    • (1982) J. Comput. Chem. , vol.3 , pp. 317-328
    • Biegler-König, F.W.1    Bader, R.F.W.2    Tang, T.H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.