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.
Schmid
Rochus
R
Lehrstuhl für Anorganische Chemie 2, Organometallics and Materials Chemistry, Ruhr-Universität Bochum, D-44780 Bochum, Germany. rochus.schmid@rub.de
Tafipolsky
Maxim
M