{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:39:26Z","timestamp":1760384366551},"reference-count":37,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4147,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Geometry optimizations at the HF\/3\u201021G(*) and HF\/6\u201031G* levels of <jats:italic>ab initio<\/jats:italic> theory have been carried out for various isomers of model disubstituted phosphoranes PH<jats:sub>3<\/jats:sub><jats:italic>XY<\/jats:italic>(<jats:italic>X<\/jats:italic>, <jats:italic>Y<\/jats:italic>\uf8feOH, CH<jats:sub>3<\/jats:sub>, NH<jats:sub>2<\/jats:sub>, and SH). Reasonable agreement was obtained between the optimized geometries and available crystal structure data for analogous compounds. The isomers were further characterized by frequency calculations. The MP2\/6\u201031G*\/\/6\u201031G* + ZPE energy data reveal that the interactions between the ligands are relatively small (0\u20134 kcal mol<jats:sup>\u22121<\/jats:sup>) for the most stable conformations of the isomers. Hence, for these conformations the apicophilicities (based upon monosubstituted phosphoranes) are approximately additive. The less stable PH<jats:sub>3<\/jats:sub><jats:italic>XY<\/jats:italic> conformations are in general transition states or higher\u2010order saddle points, and their interligand interactions are larger in magnitude (up to 10 kcal mol<jats:sup>\u22121<\/jats:sup>); the results with these conformations suggest that apicophilicities may not be as additive for some highly substituted phosphoranes. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140504","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:47Z","timestamp":1104627827000},"page":"522-529","source":"Crossref","is-referenced-by-count":22,"title":["<i>Ab initio<\/i> calculations on phosphorus compounds. II. 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