dc.contributor.author | Constantinides, Christos P. | en |
dc.contributor.author | Koutentis, Panayiotis Andreas | en |
dc.contributor.author | Schatz, J. | en |
dc.creator | Constantinides, Christos P. | en |
dc.creator | Koutentis, Panayiotis Andreas | en |
dc.creator | Schatz, J. | en |
dc.date.accessioned | 2019-11-21T06:17:51Z | |
dc.date.available | 2019-11-21T06:17:51Z | |
dc.date.issued | 2004 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55365 | |
dc.description.abstract | Unrestricted 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.source | Journal of the American Chemical Society | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-10344256213&doi=10.1021%2fja045006t&partnerID=40&md5=f79e3034a227d2c74db530e5a3e4bcc8 | |
dc.subject | article | en |
dc.subject | Calculations | en |
dc.subject | Functions | en |
dc.subject | Probability density function | en |
dc.subject | Molecules | en |
dc.subject | density functional theory | en |
dc.subject | energy transfer | en |
dc.subject | analytic method | en |
dc.subject | calculation | en |
dc.subject | chemical reaction | en |
dc.subject | reaction analysis | en |
dc.subject | Angular polyheteroacenes | en |
dc.subject | Antiaromaticity | en |
dc.subject | Aromatization | en |
dc.subject | combinatorial chemistry | en |
dc.subject | linear system | en |
dc.subject | spin trapping | en |
dc.subject | Spin-projection method | en |
dc.title | A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1021/ja045006t | |
dc.description.volume | 126 | |
dc.description.issue | 49 | |
dc.description.startingpage | 16232 | |
dc.description.endingpage | 16241 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :53</p> | en |
dc.source.abbreviation | J.Am.Chem.Soc. | en |
dc.contributor.orcid | Koutentis, Panayiotis Andreas [0000-0002-4652-7567] | |
dc.contributor.orcid | Constantinides, Christos P. [0000-0001-6364-1102] | |
dc.gnosis.orcid | 0000-0002-4652-7567 | |
dc.gnosis.orcid | 0000-0001-6364-1102 | |