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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 05210naa a2200685 4500 | |
| 001 | oai:DiVA.org:ri-57308 | |
| 003 | SwePub | |
| 008 | 211203s2017 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:uu-329665 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:ri:diva-573082 URI |
| 024 | 7 | a https://doi.org/10.1021/acs.joc.7b009062 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3296652 URI |
| 040 | a (SwePub)rid (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Ayub, Rabiau Uppsala universitet,Molekylär biomimetik,Uppsala University, Sweden4 aut0 (Swepub:uu)rabay185 |
| 245 | 1 0 | a Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings? |
| 264 | c 2017-06-07 | |
| 264 | 1 | b American Chemical Society,c 2017 |
| 338 | a print2 rdacarrier | |
| 500 | a Funding details: European Commission, EC; Funding details: Generalitat de Catalunya, 2014SGR931; Funding details: Ministerio de Economía y Competitividad, MINECO, CTQ2014-54306-P; Funding details: Institució Catalana de Recerca i Estudis Avançats, ICREA, 2014FI-B00429; Funding details: European Regional Development Fund, FEDER; Funding details: National Supercomputer Centre, Linköpings Universitet, NSC, SNIC-2016-1-74, SNIC-2016/7-21; Funding text 1: The Swedish Infrastructure for Computing (SNIC) at NSC and UPPMAX (Grants SNIC-2016-1-74 and SNIC-2016/7-21) are greatly acknowledged for the generous allotment of computer time. M.S. and O.E.B. acknowledge the Ministerio de Economia y Competitividad (MINECO) of Spain (Project CTQ2014-54306-P), the Generalitat de Catalunya (Project 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, ICREA Academia 2014 Prize for M.S. and Grant No. 2014FI-B00429 to O.E.B.), and the EU under the FEDER GrantUNGI10-4E-801 (European Fund for Regional Development). | |
| 520 | a Compounds that can be labeled as "aromatic chameleons" are π-conjugated compounds that are able to adjust their π-electron distributions so as to comply with the different rules of aromaticity in different electronic states. We used quantum chemical calculations to explore how the fusion of benzene rings onto aromatic chameleonic units represented by biphenylene, dibenzocyclooctatetraene, and dibenzo[a,e]pentalene modifies the first triplet excited states (T1) of the compounds. Decreases in T1 energies are observed when going from isomers with linear connectivity of the fused benzene rings to those with cis- or trans-bent connectivities. The T1 energies decreased down to those of the parent (isolated) 4nπ-electron units. Simultaneously, we observe an increased influence of triplet state aromaticity of the central 4n ring as given by Baird's rule and evidenced by geometric, magnetic, and electron density based aromaticity indices (HOMA, NICS-XY, ACID, and FLU). Because of an influence of triplet state aromaticity in the central 4nπ-electron units, the most stabilized compounds retain the triplet excitation in Baird π-quartets or octets, enabling the outer benzene rings to adapt closed-shell singlet Clar π-sextet character. Interestingly, the T1 energies go down as the total number of aromatic cycles within a molecule in the T1 state increases. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng |
| 653 | a Aromatization | |
| 653 | a Benzene | |
| 653 | a Electronic states | |
| 653 | a Electrons | |
| 653 | a Excited states | |
| 653 | a Isomers | |
| 653 | a Quantum chemistry | |
| 653 | a Aromaticities | |
| 653 | a Aromaticity indices | |
| 653 | a Closed shells | |
| 653 | a Electron distributions | |
| 653 | a Quantum chemical calculations | |
| 653 | a Triplet excitation | |
| 653 | a Triplet state | |
| 653 | a Triplet state energies | |
| 653 | a Quantum theory | |
| 653 | a hydrocarbon | |
| 653 | a polycyclic aromatic hydrocarbon derivative | |
| 653 | a Article | |
| 653 | a conjugation | |
| 653 | a electron | |
| 653 | a excitation | |
| 653 | a geometry | |
| 653 | a magnet | |
| 700 | 1 | a Bakouri, O. E.u Univ Girona, IQCC, C Maria Aurelia Capmany 6, Girona 17003, Catalonia, Spain.4 aut |
| 700 | 1 | a Jorner, Kjellu Uppsala universitet,Molekylär biomimetik4 aut0 (Swepub:uu)kjejo447 |
| 700 | 1 | a Solà, M.u Univ Girona, IQCC, C Maria Aurelia Capmany 6, Girona 17003, Catalonia, Spain.4 aut |
| 700 | 1 | a Ottosson, Henriku Uppsala universitet,Molekylär biomimetik4 aut0 (Swepub:uu)heott255 |
| 710 | 2 | a Uppsala universitetb Molekylär biomimetik4 org |
| 773 | 0 | t Journal of Organic Chemistryd : American Chemical Societyg 82:12, s. 6327-6340q 82:12<6327-6340x 0022-3263x 1520-6904 |
| 856 | 4 | u https://dugi-doc.udg.edu/bitstream/10256/18716/1/027524.pdf |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:ri:diva-57308 |
| 856 | 4 8 | u https://doi.org/10.1021/acs.joc.7b00906 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-329665 |
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