On the Bond-Stretch Isomerism in the Benzo[1,2:4,5]dicyclobutadiene System—An ab initio MR-AQCC Study

Ab initio and density functional studies

Ab initio and density functional studies on bonding nature of the NN bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole

✍ Soo Gyeong Cho; Bang Sam Park 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 261 KB 👁 3 views

The bonding nature of the N-N bonds in 1,2,5-trinitroimidazole I and Ž . 1,2,4,5-tetranitroimidazole II was examined with various levels of ab initio and density Ž . Ž . functional DF theories. The second-order Møller᎐Plesset perturbation method MP2 with the 6-31G\*\* basis set has predicted signifi