乐胖代购免代理版

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Despite their broad usefulness, Lever parameters are not well understood at a first\u2010principles level. Using density functional theory, we demonstrate in this contribution that a ligand's Lever parameter is fundamentally related to the ligand's ability to alter the eigenvalue of the electroactive spin\u2010orbital in an octahedral transition metal complex. Our analysis furthers a first\u2010principles understanding of the nature of Lever parameters.<\/jats:p>","DOI":"10.1002\/jcc.26536","type":"journal-article","created":{"date-parts":[[2021,4,19]],"date-time":"2021-04-19T01:09:52Z","timestamp":1618794592000},"page":"1236-1242","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Modeling ligand electrochemical parameters by repulsion\u2010corrected<\/scp> eigenvalues"],"prefix":"10.1002","volume":"42","author":[{"given":"Pirouz","family":"Kiani","sequence":"first","affiliation":[{"name":"Department of Chemistry York University Toronto Ontario Canada"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-9266-3108","authenticated-orcid":false,"given":"Elaine S.","family":"Dodsworth","sequence":"additional","affiliation":[{"name":"Department of Chemistry York University Toronto Ontario Canada"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-2530-4356","authenticated-orcid":false,"given":"A. B. P.","family":"Lever","sequence":"additional","affiliation":[{"name":"Department of Chemistry York University Toronto Ontario Canada"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-5083-2022","authenticated-orcid":false,"given":"William J.","family":"Pietro","sequence":"additional","affiliation":[{"name":"Department of Chemistry York University Toronto Ontario Canada"}]}],"member":"311","published-online":{"date-parts":[[2021,4,18]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic00331a030"},{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/B0-08-043748-6\/01185-3"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcata.2014.09.021"},{"key":"e_1_2_7_4_1","first-page":"27","volume":"27","author":"Xuezhu W.","year":"2015","journal-title":"Prog. Inorg. 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