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À propos de : An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102        

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  • An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102
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  • 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.
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