{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,20]],"date-time":"2025-10-20T18:09:50Z","timestamp":1760983790775},"reference-count":62,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2010,11,4]],"date-time":"2010-11-04T00:00:00Z","timestamp":1288828800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/linproxy.fan.workers.dev:443\/http\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2011,4,30]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The reaction mechanism of Pd(0)\u2010catalyzed methylacetylene bisselenation reaction is investigated by using the density functional method. The overall reaction mechanism involves the oxidative addition, insertion, and reductive elimination steps. The regioselectivity has been investigated for the methylacetylene insertion into Pd\uf8ffSe bond of both <jats:italic>cis<\/jats:italic> and <jats:italic>trans<\/jats:italic> palladium complexes. It is found that the methylacetylene insertion into Pd\uf8ffSe bond of the <jats:italic>trans<\/jats:italic> palladium complex using the substituted carbon atom attached to selenyl group is preferred among the four pathways of methylacetylene insertion processes. The electronic mechanisms on the methylacetylene insertion into Pd\uf8ffSe bond are discussed in terms of the Frontier molecular orbital interactions. In addition, the influence of carbon monoxide on methylacetylene bisselenation was studied and found that the methylacetylene coordination and insertion into Pd\uf8ffSe bond take place first generating the Pd\uf8ffC bond, followed by CO insertion into the Pd\uf8ffC bond. \u00a9 2010 Wiley Periodicals, Inc. 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