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Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"
dc.creator | Baranac-Stojanović, Marija | |
dc.creator | Stojanović, Milovan | |
dc.creator | Aleksić, Jovana | |
dc.date.accessioned | 2021-04-21T09:46:56Z | |
dc.date.available | 2021-04-21T09:46:56Z | |
dc.date.issued | 2021 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4484 | |
dc.description.abstract | Figure S1. Correlation of B3LYP and PBE0, CAM-B3LYP, M062X and MP2 bond lengths for all monocycles studied. Figure S2. Correlations between aromaticity indices calculated for monocycles. Tables S1-S4. Comparison of aromaticity indices calculated with different methods. Figures S3-S28. ACID plots of studied compounds. S4 Absolute energies and x, y, z coordinates of optimized structures. S18 | sr |
dc.language.iso | en | sr |
dc.publisher | Royal Society of Chemistry | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS// | sr |
dc.relation.isreferencedby | https://doi.org/10.1039/d1nj00207d | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4483 | |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | New Journal of Chemistry | sr |
dc.subject | benzene | sr |
dc.subject | naphthalene | sr |
dc.subject | anthracene | sr |
dc.subject | Aromaticity | sr |
dc.subject | Aromatization | sr |
dc.subject | Vehicles | sr |
dc.subject | Silicon compounds | sr |
dc.subject | Spin delocalizations | sr |
dc.subject | Singlet-triplet energy gap | sr |
dc.subject | Spin density distributions | sr |
dc.subject | Density functional theory | sr |
dc.subject | Energy gap | sr |
dc.subject | Naphthalene | sr |
dc.subject | Silicon compounds | sr |
dc.subject | Antiaromaticity | sr |
dc.title | Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene" | sr |
dc.type | dataset | sr |
dc.rights.license | BY | sr |
dcterms.abstract | Баранац-Стојановић, Марија; Aлексић, Јована; Стојановић, Милован; | |
dc.description.other | Supplementary information for: Baranac-Stojanović, M., Stojanović, M.,& Aleksić, J. (2021). Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene. New Journal of Chemistry, Royal Society of Chemistry., 45(11), 5060-5074. [https://doi.org/10.1039/d1nj00207d] | |
dc.description.other | Published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4483] | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cer_4484 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/20001/d1nj00207d1.pdf | |
dc.type.version | publishedVersion | sr |