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dc.contributor.authorConstantinides, Christos P.en
dc.contributor.authorKoutentis, Panayiotis Andreasen
dc.contributor.authorSchatz, J.en
dc.creatorConstantinides, Christos P.en
dc.creatorKoutentis, Panayiotis Andreasen
dc.creatorSchatz, J.en
dc.date.accessioned2019-11-21T06:17:51Z
dc.date.available2019-11-21T06:17:51Z
dc.date.issued2004
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/55365
dc.description.abstractUnrestricted density functional calculations in combination with the broken-symmetry approach and spin-projection methods have been employed to study a series of formally 4n π antiaromatic linear and angular polyheteroacenes. Calculations show that the linear polyheteroacene molecules have either stable singlet zwitterionic 6-9 or singlet diradical 5 ground states because they sacrifice the aromaticity of the central arene to form two independent cyanines. The corresponding angular compounds 10-14 have robust triplet states, since they cannot create independent cyanines to escape their overall antiaromaticity. An analysis based on the SOMO-SOMO energy splittings, their spatial distributions, and the spin density populations for the triplet states is presented to clarify the factors that determine their ground state multiplicities.en
dc.sourceJournal of the American Chemical Societyen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-10344256213&doi=10.1021%2fja045006t&partnerID=40&md5=f79e3034a227d2c74db530e5a3e4bcc8
dc.subjectarticleen
dc.subjectCalculationsen
dc.subjectFunctionsen
dc.subjectProbability density functionen
dc.subjectMoleculesen
dc.subjectdensity functional theoryen
dc.subjectenergy transferen
dc.subjectanalytic methoden
dc.subjectcalculationen
dc.subjectchemical reactionen
dc.subjectreaction analysisen
dc.subjectAngular polyheteroacenesen
dc.subjectAntiaromaticityen
dc.subjectAromatizationen
dc.subjectcombinatorial chemistryen
dc.subjectlinear systemen
dc.subjectspin trappingen
dc.subjectSpin-projection methoden
dc.titleA DFT study of the ground state multiplicities of linear vs angular polyheteroacenesen
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1021/ja045006t
dc.description.volume126
dc.description.issue49
dc.description.startingpage16232
dc.description.endingpage16241
dc.author.faculty002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Χημείας / Department of Chemistry
dc.type.uhtypeArticleen
dc.description.notes<p>Cited By :53</p>en
dc.source.abbreviationJ.Am.Chem.Soc.en
dc.contributor.orcidKoutentis, Panayiotis Andreas [0000-0002-4652-7567]
dc.contributor.orcidConstantinides, Christos P. [0000-0001-6364-1102]
dc.gnosis.orcid0000-0002-4652-7567
dc.gnosis.orcid0000-0001-6364-1102


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