caa a22 4500 46907230X CHVBK 20180323132925.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00672796 doi (NATIONALLICENCE)springer-10.1007/BF00672796 Molecular enthalpies: 2. ground-state thermodynamic and computed enthalpies of bicyclo[2.2.2]octa-2,5,7-triene and its hydrogenation products [Elektronische Daten] [D. Rogers, F. McLafferty, K. Channamallu] This article is a continuation of our investigation of enthalpies of formation and strain-compensated enthalpies of hydrogenation of medium-sized hydrocarbons. We have carried out calculations of δH f by MM2, MM3, and by the MNDO, AM1, and PM3 semi-empirical molecular orbital methods. Results are given for the bicyclo[2.2]octa-2,5,7-triene series ([2.2.2]barrelenes) Two of these compounds are potentially homoantiaromatic. Comparisons with ab initio calculations are made. A novel method of estimating strain relaxation during the stepwise hydrogenation of [2.2.2]barrelene is given. Plenum Publishing Corporation, 1992 Rogers D. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut McLafferty F. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut Channamallu K. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 291-295 1040-0400 3:4<291 1992 3 11224 https://doi.org/10.1007/BF00672796 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00672796 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rogers D. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut NATIONALLICENCE 700 1- McLafferty F. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut NATIONALLICENCE 700 1- Channamallu K. Chemistry Department, The Brooklyn Center, Long Island University, 11201, Brooklyn, NY, USA aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 291-295 1040-0400 3:4<291 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer