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Items: 1 to 20 of 85

1.

Clar theory extended for polyacenes and beyond.

Bhattacharya D, Panda A, Misra A, Klein DJ.

J Phys Chem A. 2014 Jun 19;118(24):4325-38. doi: 10.1021/jp502235p. Epub 2014 Jun 9.

PMID:
24840951
2.

Clar theory for molecular benzenoids.

Misra A, Klein DJ, Morikawa T.

J Phys Chem A. 2009 Feb 12;113(6):1151-8. doi: 10.1021/jp8038797.

PMID:
19132846
3.

Clar's sextet rule is a consequence of the sigma-electron framework.

Maksić ZB, Barić D, Müller T.

J Phys Chem A. 2006 Aug 24;110(33):10135-47.

PMID:
16913689
4.

Clar theory for radical benzenoids.

Misra A, Schmalz TG, Klein DJ.

J Chem Inf Model. 2009 Dec;49(12):2670-6. doi: 10.1021/ci900321e.

PMID:
19916509
5.

Forty years of Clar's aromatic π-sextet rule.

Solà M.

Front Chem. 2013 Oct 17;1:22. doi: 10.3389/fchem.2013.00022. eCollection 2013. Review.

6.

Clar's theory, pi-electron distribution, and geometry of graphene nanoribbons.

Wassmann T, Seitsonen AP, Saitta AM, Lazzeri M, Mauri F.

J Am Chem Soc. 2010 Mar 17;132(10):3440-51. doi: 10.1021/ja909234y.

PMID:
20178362
7.

Does the concept of Clar's aromatic sextet work for dicationic forms of polycyclic aromatic hydrocarbons?--testing the model against charged systems in singlet and triplet states.

Dominikowska J, Palusiak M.

Phys Chem Chem Phys. 2011 Jul 7;13(25):11976-84. doi: 10.1039/c1cp20530g. Epub 2011 May 25.

PMID:
21614377
8.

Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons.

Randić M, Balaban AT.

J Chem Inf Model. 2006 Jan-Feb;46(1):57-64.

PMID:
16426040
9.

Evidence of benzenoid domains in nanographenes.

Baldoni M, Mercuri F.

Phys Chem Chem Phys. 2015 Jan 21;17(3):2088-93. doi: 10.1039/c4cp04848b. Epub 2014 Dec 8.

PMID:
25483730
10.

Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

Kumar A, Duran M, Solà M.

J Comput Chem. 2017 Jul 5;38(18):1606-1611. doi: 10.1002/jcc.24801. Epub 2017 Apr 10.

PMID:
28394019
11.

Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation.

Martin-Martinez FJ, Fias S, Van Lier G, De Proft F, Geerlings P.

Phys Chem Chem Phys. 2013 Aug 14;15(30):12637-47. doi: 10.1039/c3cp51293b.

PMID:
23787877
12.

Aromaticity in linear polyacenes: generalized population analysis and molecular quantum similarity approach.

Bultinck P, Ponec R, Carbó-Dorca R.

J Comput Chem. 2007 Jan 15;28(1):152-60.

PMID:
17066502
13.

Aromaticity of neutral and doubly charged polyacenes.

Ishida T, Aihara J.

Phys Chem Chem Phys. 2009 Sep 7;11(33):7197-201. doi: 10.1039/b903815a. Epub 2009 Jun 10.

PMID:
19672529
14.

Electronic structure and aromaticity of graphene nanoribbons.

Martín-Martínez FJ, Fias S, Van Lier G, De Proft F, Geerlings P.

Chemistry. 2012 May 14;18(20):6183-94. doi: 10.1002/chem.201103977. Epub 2012 Apr 19.

PMID:
22517565
15.

Edge effects, electronic arrangement, and aromaticity patterns on finite-length carbon nanotubes.

Martín-Martínez FJ, Melchor S, Dobado JA.

Phys Chem Chem Phys. 2011 Jul 28;13(28):12844-57. doi: 10.1039/c1cp20672a. Epub 2011 Jun 20.

PMID:
21687895
16.

Dibenzoheptazethrene isomers with different biradical characters: an exercise of Clar's aromatic sextet rule in singlet biradicaloids.

Sun Z, Lee S, Park KH, Zhu X, Zhang W, Zheng B, Hu P, Zeng Z, Das S, Li Y, Chi C, Li RW, Huang KW, Ding J, Kim D, Wu J.

J Am Chem Soc. 2013 Dec 4;135(48):18229-36. doi: 10.1021/ja410279j. Epub 2013 Nov 20.

PMID:
24206273
17.

Clar's aromatic sextet and π-electron distribution in nanographene.

Fujii S, Enoki T.

Angew Chem Int Ed Engl. 2012 Jul 16;51(29):7236-41. doi: 10.1002/anie.201202560. Epub 2012 May 29.

PMID:
22644699
18.

Local aromaticity of the five-membered rings in acenaphthylene derivatives.

Radenković S, Đurđević J, Bultinck P.

Phys Chem Chem Phys. 2012 Oct 28;14(40):14067-78. Epub 2012 Sep 19.

PMID:
22990523
19.

DFT prediction of multitopic N-heterocyclic carbenes using Clar's aromatic sextet theory.

Suresh CH, Ajitha MJ.

J Org Chem. 2013 Apr 19;78(8):3918-24. doi: 10.1021/jo400305x. Epub 2013 Mar 15.

PMID:
23461408
20.

Current-density maps as probes of aromaticity: global and Clar pi ring currents in totally resonant polycyclic aromatic hydrocarbons.

Steiner E, Fowler PW, Soncini A, Jenneskens LW.

Faraday Discuss. 2007;135:309-23; discussion 367-401, 503-6.

PMID:
17328436

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