Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates.

ABSTRACT: Density functional theory computations were carried out for 11-vertex nido-p-block-hetero(carba)boranes and -borates containing silicon, germanium, tin, arsenic, antimony, sulfur, selenium and tellurium heteroatoms. A set of quantitative values called "estimated energy penalties" was derived by comparing the energies of two reference structures that differ with respect to one structural feature only. These energy penalties behave additively, i.e., they allow us to reproduce the DFT-computed relative stabilities of 11-vertex nido-heteroboranes in general with good accuracy and to predict the thermodynamic stabilities of unknown structures easily. Energy penalties for neighboring heteroatoms (HetHet and HetHet') decrease down the group and increase along the period (indirectly proportional t

SUBMITTER: Kiani FA 

PROVIDER: S-EPMC2441496 | biostudies-literature | 2006 Jul

REPOSITORIES: biostudies-literature