Error message

  • Deprecated function: Unparenthesized `a ? b : c ? d : e` is deprecated. Use either `(a ? b : c) ? d : e` or `a ? b : (c ? d : e)` in include_once() (line 1439 of /home/science2016/public_html/includes/bootstrap.inc).
  • Deprecated function: Array and string offset access syntax with curly braces is deprecated in include_once() (line 3557 of /home/science2016/public_html/includes/bootstrap.inc).

Quantum-Chemical Analysis of α-Alkylacroleins Structure

Yaroslav Kovalskyi1, Volodymyr Dutka2, Galyna Marshalok1, Natalya Vytrykush1 and Yosyp Yatchyshyn1
Affiliation: 
1Lviv Polytechnic National University 12, Bandera str., 79013 Lviv, Ukraine; yakovalskyi@polynet.lviv.ua 2Ivan Franko National University of L'viv, 1, Universytetska str., 79000 Lviv, Ukraine
DOI: 
https://doi.org/10.23939/chcht07.01.001
AttachmentSize
PDF icon full_text.pdf134.74 KB
Abstract: 
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.
References: 

[1] Dneprovskiy A. and Temnikova T.: Teoreticheskie Osnovy Organicheskoy Khimii. Khimiya. Leningrad 1991.

[2] Wassermann A.: Diels-Alder Reactions. Elsevier, Amsterdam-London-New York 1965.

[3] Karpiak N., Makitra R., Polyuhzyn I. et al: Zh. Obschey Khimii, 2009, 79, 1851.

[4] Sofue S., Yamasaki T., Morita H. and Kitahama Y.: Polym. J., 1998, 30, 891.
https://doi.org/10.1295/polymj.30.891

[5] Gilchrist T. and Storr R.: Organic Reaction and Orbital Symmetry. Cambridge 1972.

[7] Senda N.: Program Package Winmostar (http://winmostar.com).

[8] Van-Chin-Syan Yu., Kochubei V., Sergeev V. et al.: J. Chem. Phys., 1996, 70, 1789.

[9] Rocha G. Freire R., Simas A. and Stewart J.: J. Comp. Chem., 2006, 27, 1101.

[10] Stewart J.: J. Mol. Model., 2007, 13, 1173.
https://doi.org/10.1007/s00894-007-0233-4

[11] LastukhinYu. and Voronov S.: Organichna Khimiya. Centre Europy, Lviv 2000.

[12] Karpiak N., Polyuzhyn I., Marshalok G. and Kovalskiy Ya.: Voprosy Khimii i Khim. Techn., 2009, 4, 13.