An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue PhosphorescenceVise andre og tillknytning
2021 (engelsk)Inngår i: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 60, nr 40, s. 21817-21823Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]
1,3,2,4-Diazadiboretidine, an isoelectronic heteroanalogue of cyclobutadiene, is an interesting chemical species in terms of comparison with the carbon system, whereas its properties have never been investigated experimentally. According to Baird's rule, Hückel antiaromatic cyclobutadiene acquires aromaticity in the lowest triplet state. Here we report experimental and theoretical studies on the ground- and excited-state antiaromaticity/aromaticity as well as the photophysical properties of an isolable 1,3,2,4-diazadiboretidine derivative. The crystal structure of the diazadiboretidine derivative revealed that the B2N2 ring adopts a planar rhombic geometry in the ground state. Yet, theoretical calculations showed that the B2N2 ring turns to a square geometry with a nonaromatic character in the lowest triplet state. Notably, the diazadiboretidine derivative has the lowest singlet and triplet states lying at close energy levels and displays blue phosphorescence.
sted, utgiver, år, opplag, sider
John Wiley and Sons Inc , 2021. Vol. 60, nr 40, s. 21817-21823
Emneord [en]
aromaticity, DFT calculations, luminescence, main-group elements, reaction mechanisms, Butadiene, Crystal structure, Ground state, Phosphorescence, Blue phosphorescences, Chemical species, Cyclobutadienes, Photophysical properties, Rhombic geometry, Singlet and triplet state, Theoretical calculations, Theoretical study, Excited states, article, density functional theory, geometry, human experiment, practice guideline, reaction analysis
HSV kategori
Identifikatorer
URN: urn:nbn:se:ri:diva-57298DOI: 10.1002/anie.202106490Scopus ID: 2-s2.0-85109628559OAI: oai:DiVA.org:ri-57298DiVA, id: diva2:1616712
Merknad
Funding details: Japan Society for the Promotion of Science, KAKEN, JP20H05868, JP20H05869; Funding details: Ministry of Education, Culture, Sports, Science and Technology, Monbusho, JP19K22165, JP20H02722; Funding details: Vetenskapsrådet, VR, 2019–05618; Funding details: Tokyo Institute of Technology, TITECH; Funding details: National Institutes of Natural Sciences, NINS; Funding details: National Supercomputer Centre, Linköpings Universitet, NSC, 2016‐07213; Funding text 1: This work was supported by a Grant‐in‐Aid for Transformative Research Areas (A) “Condensed Conjugation” (JSPS KAKENHI Grant Numbers JP20H05868 for T.F. and JP20H05869 for Y.S.) from MEXT, JSPS KAKENHI (Grant Numbers JP19K22165 and JP20H02722 for Y.S.), the Research Program of “Five‐star Alliance” in “NJRC Mater. & Dev.”, and the Swedish Research Council (Grant Number 2019–05618 for H.O.). We thank Materials Analysis Division, Open Facility Center, Tokyo Institute of Technology, for their support with the NMR measurements. Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, and National Institutes of Natural Sciences (NINS), while other calculations were performed by resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Linköping, Sweden, partially funded by the Swedish Research Council through grant number 2016‐07213.; Funding text 2: This work was supported by a Grant-in-Aid for Transformative Research Areas (A) ?Condensed Conjugation? (JSPS KAKENHI Grant Numbers JP20H05868 for T.F. and JP20H05869 for Y.S.) from MEXT, JSPS KAKENHI (Grant Numbers JP19K22165 and JP20H02722 for Y.S.), the Research Program of ?Five-star Alliance? in ?NJRC Mater. & Dev.?, and the Swedish Research Council (Grant Number 2019?05618 for H.O.). We thank Materials Analysis Division, Open Facility Center, Tokyo Institute of Technology, for their support with the NMR measurements. Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, and National Institutes of Natural Sciences (NINS), while other calculations were performed by resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Link?ping, Sweden, partially funded by the Swedish Research Council through grant number 2016-07213.
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