Ab initio SCF-MO study of quinones of pyridine

摘要

Ab initio calculations at HF/6-31G** and B3LYP/6-31G** levels of theory for geometry optimization,MP2/6-31G**//HF/6-31G** and MP2/6-31G**//B3LYP/6-31G** for single point total energy calculations are reported for six quinones of pyridine and three benzoquinones.Among pyrido-quinones,the 2,5-isomer is calculated to be the most stable geometry;the 2,3-and 3,4-isomers are 18.26 and 43.21 kJ mol~(-1)less stable,respectively.