Abstract
The structure and properties of a terminal borylene ruthenium complexes Ru ( PH 3)2 HCl ( BC 6 H 4X) have been investigated using theoretical methods. Frontier orbital analysis indicates the HOMO is distributed on the Ru and Cl ligand. On the other hand, LUMO is distributed on the Ru and phenyl ligand. The influence of solvent on the structure and properties of X = H structure has been studied. Time-dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λmax) of various electronic transitions and their nature within molecules. Nonlinear optical (NLO) behavior of title compounds is investigated by the computed value of first hyperpolarizability (βtotal).
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