Modification of DEWAR-PI to include ring strain

✍ Scribed by Michael J. S. Dewar; Roy D. Dennington; II

• Book ID: 104582809
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 411 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370425

✦ Synopsis

Abstract

Previous work has shown that the heats of formation of unstrained conjugated molecules can be reproduced with surpring accuracy by a semiempirical SCF MO treatment (DEWAR‐PI) based on the Pariser‐Parr‐Pople (PPP) π SCF MO approximation. The original version failed to allow for ring strain. This deficiency has now been remedied in a new version (DEWAR‐PI2).