{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T13:08:38Z","timestamp":1788354518175,"version":"build-2803163510"},"reference-count":72,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2017,7,5]],"date-time":"2017-07-05T00:00:00Z","timestamp":1499212800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Three computational methods (M06-2X\/Def2-TZVP, B3PW91\/Def2-TZVP and B3LYP\/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl\u2261PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (=C6H2-2,4,6-(CH(SiMe3)2)3), and Ar* (=C6H3-2,6-(C6H2-2, 4,6-i-Pr3)2)). The theoretical results show that these triply bonded RTl\u2261PR compounds have a preference for a bent geometry (i.e., \u2220R\u23bcTl\u23bcP \u2248 180\u00b0 and \u2220Tl\u23bcP\u23bcR \u2248 120\u00b0). Two valence bond models are used to interpret the bonding character of the Tl\u2261P triple bond. One is model [I], which is best described as TlP. This interprets the bonding conditions for RTl\u2261PR molecules that feature small ligands. The other is model [II], which is best represented as TlP. This explains the bonding character of RTl\u2261PR molecules that feature large substituents. Irrespective of the types of substituents used for the RTl\u2261PR species, the theoretical investigations (based on the natural bond orbital, the natural resonance theory, and the charge decomposition analysis) demonstrate that their Tl\u2261P triple bonds are very weak. However, the theoretical results predict that only bulkier substituents greatly stabilize the triply bonded RTl\u2261PR species, from the kinetic viewpoint.<\/jats:p>","DOI":"10.3390\/molecules22071111","type":"journal-article","created":{"date-parts":[[2017,7,5]],"date-time":"2017-07-05T11:26:04Z","timestamp":1499253964000},"page":"1111","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study"],"prefix":"10.3390","volume":"22","author":[{"given":"Jia-Syun","family":"Lu","sequence":"first","affiliation":[{"name":"Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ming-Chung","family":"Yang","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ming-Der","family":"Su","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan"},{"name":"Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 80708, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2017,7,5]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1126\/science.1109965","article-title":"Formation of a carbon-carbon triple bond by coupling reactions in aqueous solution","volume":"308","author":"Bino","year":"2005","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1021\/ct100577v","article-title":"Bonding conundrums in the C2 molecule: A valence bond study","volume":"7","author":"Su","year":"2011","journal-title":"J. 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