High level ab initio quantum mechanical model chemistries have been used to study the relative stabilities of the simple phosphine oxides tautomers OPH 3 /PH 2 OH and OPH(OH) 2 /P(OH) 3 and related molecules. It is found that the two PH 2 OH isomers are virtually equi-energetic and only slightly mor
An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid
β Scribed by Christopher J. Cramer; Clifford E. Dykstra; Scott E. Denmark
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 386 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The structures of the methyl and silyl amines and phosphines and their ions have been calculated using ab-initio SCF theory and the 3-216: basis set. The computed structures give excellent agreement with the available experiment data without the inclusion of d functions, with the exception of (SiH3)
Vinyloxyboranes, CH2=CH-O-BR2, are shown by ab initio molecular orbital theory to be more stable than the isomeric p-aldoboranes, R2B-CH2-CH=O, by ca. 19 kcal/mol. The MP2/6-31G\*/6-31G\* + ZPE barrier for the [1,3] boron shift is only 10.9 kcal/mol (R = Me) relative to the aldoborane. Other C,H,BO