Issue: 1(20), 2012. Series: Multi-Topic

ON THE CONNECTION OF ACID FORCE OF COMPONENTS IN SYNTHESIS 2,2-BI-(O-ACETOXYMETHYL)-1-O-ACETYLBUTANOL

UDK: 577.175.522

Babkin V. A., Dmitriyev V. Y., Savin G. A., Zaikov G. Y., Fomichev V. T.

For the first time the authors have fulfilled quantum-and-chemical calculation using an AB INITIO method in base 6-311G** of molecula 2,2-bi-(o-acetoxymethyl)-1-o-acetylbutanol (I) and components of its synthesis: acetylchlorid (III) and 1-[2-(o-acetylmetyl)-3-o-acetyl-2-ethyl]- methyl dichlorophosphit (II). They have received optimized geometric and electronic structures of these compounds. Their acid force is estimated from theoretical point of view. The article proves that all of them refer to the class of very week C-H-acids (pKa > 14, pKa is a universal parameter of acidity). The authors have determined that between the acid force of components of synthesis pKa (II) and pKa (III) and the acid force pKa (I) of the desired product there is the following relation: pKa = pKa (II) + √(pKa(III) - 28,41).

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UDK: 547.425.5
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