Ab initio molecular orbital calculations
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Wei Chen; H. Bernhard Schlegel
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Article
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1995
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Elsevier Science
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English
โ 375 KB
The mechanisms of BF, BCI, AIF and AICI reacting with 302 have been investigated by ab initio molecular orbital methods at the PMP4/6-31G \* and G2 levels of theory. The BX + 302 reactions proceed via an XBOO intermediate that can dissociate to give XBO + 30, which can react further to yield BO 2 +