An accurate force field model for the strain energy analysis of the covalent organic framework COF-102

By using an accurate molecular mechanics force field, which was parametrized on the basis of first principles calculations, the network topology of the Covalent Organic Framework COF-102 could correctly be predicted without experimental input. The ctn structure is preferred thermodynamically by 11.2 kcal mol(-1) over the bor topology due to a lower steric strain. The origin for this strain is analyzed in detail.