Strong CH…O Interactions in the Second Coordination Sphere of 1,10-Phenanthroline Complexes with Water.

ABSTRACT: Although CH…O hydrogen bonds are generally very weak, here investigated CH…O interactions of coordinated 1,10-phenanthroline (phen) are very frequent and quite strong. In the crystal structures from the Cambridge Structural Database, 8344 CH…O interactions between coordinated phen and water molecule in the second coordination sphere were found. We calculated all possible types of CH…O interaction energies at DLPNO-CCSDT/CBS level for non-coordinated and coordinated phen with a water molecule. The data for non-coordinated phen exhibited the weakest interactions, from -2.09 to -2.94 kcal/mol. Upon coordination of phen, interactions become stronger. In octahedral cobalt(II) complexes, interaction energies are from -3.37 to -4.35 kcal/mol. With the decrease in the complex coordination number,

SUBMITTER: Zrilic SS 

PROVIDER: S-EPMC12732878 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature