{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,13]],"date-time":"2026-03-13T00:02:49Z","timestamp":1773360169447,"version":"3.50.1"},"reference-count":36,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3812,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,4]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The molecular geometry of 1\u2010fluorosilatrane was optimized fully by restricted Hartree\u2013Fock (HF) calculations using the 3\u201021G, 3\u201021G(<jats:italic>d<\/jats:italic>) and 6\u201031G(<jats:italic>d<\/jats:italic>) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were compared with available experimental (X\u2010ray and ED) and semiempirical data. The <jats:italic>ab initio<\/jats:italic> calculations using polarized basis sets are in good agreement with those of previously reported semiempirical calculations, giving a slightly longer equilibrium Si\uf8ffN distance (\u223c 256 pm) in the case of the <jats:italic>endo<\/jats:italic> minimum. However, the <jats:italic>exo<\/jats:italic> minimum predicted by the semiempirical methods is not supported. There was no experimental evidence for the existence of this <jats:italic>exo<\/jats:italic> minimum, and the present <jats:italic>ab initio<\/jats:italic> calculations suggest that it is highly unstable. There is considerable disagreement among the experimental results in the C\uf8ffN and C\uf8ffC bond lengths in various silatranes, their differences being as large as 13 pm. The present calculations predict that these differences may appear because the silatrane skeleton is flexible with low\u2010energy, large\u2010amplitude internal motions which introduce considerable uncertainties into the position of ring carbon atoms. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150403","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:30Z","timestamp":1104627810000},"page":"385-394","source":"Crossref","is-referenced-by-count":26,"title":["<i>Ab initio<\/i> molecular orbital study of 1\u2010fluorosilatrane"],"prefix":"10.1002","volume":"15","author":[{"given":"G. 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E.Rice CADPAC issue 4.2 Cambridge 1989."},{"key":"e_1_2_1_36_2","unstructured":"Unpublished results: The Si\uf8ffO\uf8ffC angle for 1\u2010fluorosilatrane in AM1: 120.0\u00b0; in PM3: 120.3\u00b0."},{"key":"e_1_2_1_37_2","unstructured":"Unpublished results: The O\uf8ffC\uf8ffC angle for 1\u2010fluorosilatrane in AM1: 110.4\u00b0; in PM3: 108.0\u00b0."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540150403","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540150403","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,24]],"date-time":"2023-10-24T20:32:18Z","timestamp":1698179538000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540150403"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1994,4]]},"references-count":36,"journal-issue":{"issue":"4","published-print":{"date-parts":[[1994,4]]}},"alternative-id":["10.1002\/jcc.540150403"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540150403","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1994,4]]}}}