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Title of Journal: Monatsh Chem

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Abbravation: Monatshefte für Chemie - Chemical Monthly

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Springer Vienna

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DOI

10.1016/0002-9378(77)90089-8

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1434-4475

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Carbon–nitrogen nanorings and nanoribbons a theor

Authors: M Z Kassaee H Aref Rad S Soleimani Amiri
Publish Date: 2010/10/02
Volume: 141, Issue: 12, Pages: 1313-1319
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Abstract

Carbon–nitrogen nanorings with formulae CN2n and in the form of npyrazine cyclacenes appear either as closedshell singlets SCS for n = 5 10 and 12 or openshell singlets SOS for n = 6 7 9 and 11 at restricted and unrestricted broken spinsymmetry density functional theory DFT All of their corresponding acyclic isomers which are called npyrazine polyacenes or nanoribbons appear as SCS for n = 5–12 As a result nitrogen substitutions alter the electronic ground state of cyclacenes and polyacenes and appear to increase their viability which invites further experimental and theoretical realization and exploration

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