Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M. published an article about the compound: Trimethylphosphineoxide( cas:676-96-0,SMILESS:CP(C)(C)=O ).Application In Synthesis of Trimethylphosphineoxide. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:676-96-0) through the article.
Composite quantum chem. methods W1X-1 and CBS-QB3 are used to calculate the gas phase standard enthalpy of formation, entropy, and heat capacity of 38 phosphines and phosphine oxides for which reliable exptl. thermochem. information is limited or simply nonexistent. For alkyl phosphines and phosphine oxides, the W1X-1, and CBS-QB3 results are mutually consistent and in excellent agreement with available G3X values and empirical data. In the case of aryl-substituted species, different computational methods show more variation, with G3X enthalpies being furthest from exptl. values. The calculated thermochem. data are subsequently used to determine Benson group additivity contributions for 24 Benson groups and group pairs involving phosphorus, thereby allowing fast and accurate estimations of thermochem. data of many organophosphorus compounds of any complexity. Such data are indispensable, for example, in chem. process design or estimating potential hazards of new chem. compounds
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