Журнал структурной химии №2 2014 (33,55 руб.)

ntern. J. Electrochem. – 2012. – 2012. – Article ID 589050 – 6 pages. – DOI: 10.1155/2012/58905. 2014. 55, 2 – . 237 – 242 UDC 541.6:548.737 AB INITIO STUDY OF DEHALOHYDROGENATION REACTION OF 2-HALO-2,3-DIHYDROPHOSPHININE H. Shirani Il Beigi1, M. Nikbakht2, P. Ghanbar pour2 1 Young Researchers Club, Najaf Abad Branch, Islamic Azad University, Najaf Abad, Isfahan, Iran E-mail: shiranihossein@gmail.com 2 Novel Drug Delivery Research Center, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran Received November, 30, 2012 Revised February, 13, 2013 Decomposition of 2-fluoro-2,3-dihydrophosphinine (1), 2-chloro-2,3-dihydrophosphinine (3), 2-bromo-2,3-dihydrophosphinine (5) to phosphinine was investigated using Molecular orbital and density functional <...> ectively. Natural bond orbital (NBO) population analysis and nuclear independent chemical shift (NICS) results showed that, reactants are non-aromatic but products of elimination reaction are aromatic, C—H and C—X bonds are broken and H—X bond <...> phinines. INTRODUCTION Decomposition mechanism of 2-halo-2,3-dihydrophosphinines to phosphinine was investigated using ab initio molecular orbital (MO) and density functional the <...> 1) [ 1 ]. Scheme 1 © Il Beigi H. Shirani, Nikbakht M., Ghanbar pour P., 2014 238 H. SHIRANI IL BEIGI, M. NIKBAKHT, P. GHANBAR POUR In this work, ab initio molecular orbital (MO), [ 2—6 ] DFT (B3LYP) methods [ 7, 8 ] and NBO analysis [ 9—11 ] were performed for the investigation of the pyrolysis reactions of 2-fluoro-2,3dihydrophosphinine (1), 2-chloro-2,3-dihydrophosphinine (3) and 2-bromo-2,3-dihydrophosphinine (5) to ph <...> pectively. These calculation results for compound 2 revealed that the barrier height of reaction 2 is 23.33, 37.26 and 47.29 kcal˜mol–1, r <...> ly (Fig. 1). It is well known that the strength of C—X bonds decreases, while the bond length increases with the size of <...> [ 16, 17 ]. C2—C3 bond lengths in reactants are greater than transition states and products in reactions 1—3 that showed that C=C double bond formed in products, <...> eactions 1—3. Consequently, for such a drastic change in the charge distribu <...>