1 23 Journal of Molecular Modeling Computational Chemistry - Life Science - Advanced Materials - New Methods ISSN 1610-2940 Volume 19 Number 3 J Mol Model (2013) 19:1339-1353 DOI 10.1007/s00894-012-1669-8 Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study Shabaan A. K. Elroby, Saadullah G. Aziz & Rifaat Hilal