Quantum chemical predictions of structural, bonding and spectroscopic properties of ruthenanaphthalenes and ring-fused B–N ruthenabenzenes

Abstract

In this work, the electronic structure and properties of the ruthenanaphthalenes, and ring-fused B – N ruthenabenzenes isomers have been explored using the hybrid density functional mpw1pw91 theory. These calculations show more stability in isomers with Ru – N bond. This is compatible with principles of minimum energy and minimum polarizability. Molecular orbital analysis shows increase of hardness in isomers with Ru – B bonds rather than Ru – N isomers. Also, calculations show that magnitude of the first hyperpolarizability tensor of all molecules is rather moderate. Nucleus-independent chemical shift analysis (NICS) has been used for studying of aromaticity in these species.