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Quantum-Chemical Analysis of α-Alkylacroleins Structure

Yaroslav Kovalskyi1, Volodymyr Dutka2, Galyna Marshalok1, Natalya Vytrykush1 and Yosyp Yatchyshyn1
1Lviv Polytechnic National University 12, Bandera str., 79013 Lviv, Ukraine; 2Ivan Franko National University of L'viv, 1, Universytetska str., 79000 Lviv, Ukraine
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The reactivity of different α-alkylacroleins has been described by semi-empirical quantum chemistry methods, their optimal geometric structure has been determined and heat of formation, as well as dipole moments of the molecules have been calculated. Theoretically calculated α-alkylacrolein parameters are in a good agreement with the experimental data presented in the literature for these compounds.

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