Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H₂GaNH₂]₃, [H₂BNH₂]₃ and [H₂GeCH₂]₃.

ABSTRACT: The lattice energies of [H₂GaNH₂]₃, [H₂BNH₂]₃ and [H₂GeCH₂]₃ in their experimentally determined space groups, P2₁/m, Pmn2₁ and Pbcm, respectively, were calculated using density functional methods for periodic structures with the ab initio periodic code CRYSTAL17. Using the basis set pob-TZVP for all calculations, B3LYP including Grimme's D3 dispersion correction was found to reproduce experimental bond distances and angles most accurately. CRYSTAL17 was also used to optimize geometries and calculate energies of the molecular structures in the gas phase. While the chair conformation of the six-membered rings is found in all of the crysta

SUBMITTER: Gladfelter WL 

PROVIDER: S-EPMC9071838 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature