Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes

Nanoscale
Lei Vincent LiuYan Alexander Wang

Abstract

The geometries, chemical shifts, aromaticity, and reactivity of finite-length open-ended armchair single-walled carbon nanotubes (SWCNTs) have been studied within density functional theory. The widely used model of capping hydrogen atoms at the open ends of a SWCNT changes the chemical activity of the SWCNT and destabilizes the frontier molecular orbitals. The edge pi-orbital of the open ends enhances both pi- and sigma-aromaticity of the first belt of hexagons of carbon atoms at the open ends. The effect of the open ends on the structure and chemical reactivity of the SWCNT reaches only the first several layers of the hexagons of carbon atoms. Additions of carbene and dichlorocarbene to the nanotube reveal that the open ends have higher reactivities than the inner regions.

References

Oct 2, 1998·Science·J ChenR C Haddon
Apr 1, 1988·Physical Review A: General Physics·C W Lee
Jan 29, 2000·Science·J KongH Dai
Sep 16, 2000·Physical Review Letters·X Y ZhuT Frauenheim
Apr 6, 2001·Physical Review Letters·S LatilA Rubio
Jul 11, 2002·Journal of the American Chemical Society·Jerzy CioslowskiDavid Moncrieff
Dec 18, 2002·Accounts of Chemical Research·Phaedon Avouris
Sep 13, 2003·Science·K KamarasR C Haddon
Dec 4, 2003·Journal of the American Chemical Society·Hui HuRobert C Haddon
Dec 5, 2003·Journal of the American Chemical Society·Haiqing PengValery N Khabashesku
Oct 8, 2004·Journal of the American Chemical Society·Eva Zurek, Jochen Autschbach
Feb 3, 2005·Journal of the American Chemical Society·Kirk J ZieglerRichard E Smalley
May 11, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jijun ZhaoJian Ping Lu
May 19, 2005·Journal of the American Chemical Society·Alex KitaygorodskiyYa-Ping Sun
Oct 13, 2005·Chemical Reviews·Zhongfang ChenPaul von Ragué Schleyer
Oct 20, 2005·Current Opinion in Chemical Biology·Alberto BiancoMaurizio Prato
Oct 21, 2005·Organic Letters·Andrzej SygulaPeter W Rabideau
Dec 15, 2005·Journal of the American Chemical Society·Nicholas A BesleyMatthew D Wright
Feb 24, 2006·Organic Letters·Hossein Fallah-Bagher-ShaidaeiPaul v R Schleyer
Mar 9, 2006·Chemical Reviews·Dimitrios TasisMaurizio Prato
Jun 3, 2002·Angewandte Chemie·Andreas Hirsch
Jul 3, 1996·Journal of the American Chemical Society·Paul von Ragué SchleyerNicolaas J R van Eikema Hommes

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Citations

Mar 10, 2016·Organic Letters·Yasutomo SegawaKenichiro Itami
May 9, 2016·Journal of Molecular Graphics & Modelling·Teobald KupkaJakub Kaminský
Sep 10, 2013·Journal of Chemical Theory and Computation·Teobald KupkaJakub Kaminský

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