Ab-initio heats of formation of medium-sized hydrocarbons. 4. Perhydrotriquinacene

✍ Scribed by Jerome M. Schulman; Raymond L. Disch

• Book ID: 104233351
• Publisher: Elsevier Science
• Year: 1985
• Tongue: French
• Weight: 195 KB
• Volume: 26
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(01)80909-6

✦ Synopsis

The AHf of perhydrotriquinacene of isomerlzation computed by ab thermal effects. is obtained from that of adamantane and their enthalpy initio SCF methods, with corrections for zero-point and As molecular mechanics is increasingly employed in the study of molecular energetics, it is desirable to examine cases in which its predictions differ from experiment. This note considers perhydrotriquinacene (I). tricyclo[5.2.1.04s'0 Idecane, for which molecular mechanics gives heats of formation of -23.74 (EAS)la, -19.74 (MMl)la, -22.07 (MM2)lbrlC and -23.46 (WB)2a kcal/mol. The experimental value is -24.472.86 kcal/mo12.