By Steve Scheiner (eds.)
Computational equipment, and particularly quantum chemistry, have taken the lead in our growing to be figuring out of noncovalent forces, in addition to of their categorization. This quantity describes the present cutting-edge by way of what we now comprehend, and the present questions requiring solutions sooner or later. issues variety from very robust (ionic) to very vulnerable (CH--π) interactions. within the intermediate regime, forces to be thought of are H-bonds, rather CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, fragrant stacking, dihydrogen bonds, and people regarding radicals. functions comprise drug improvement and predictions of crystal structure.
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However, the dispersion energy contribution in the O–H· · · O HB case increases with the increase of alkyl chain length of the hydrogen bond acceptors. 2 Total interaction energy without the addition of ZPE (kcal/mol) at the MP2 level ( EMP2 int ), according to the NEDA, KM, and RVS energy decomposition analyses ( Eint ), and dispersion energy ( Edisp ) for the X = O vs S complexes. Numbers in parenthesis denote the percentage of contribution of dispersion interaction to the total interaction energy.
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