Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally obtained. Environment geometry the molybdenum atom was predicted to be distorted octahedral. Mulliken atomic charges, electrostatic potential maps, orbital energy diagrams frontier contour calculated interpreted estimate complexes. In order predict complexes, some structure descriptors discussed. thermal stability investigated. Thermochemical parameters found increase with increasing temperature. Metal-carbyne bond dissociation energies complex as 955 912 K, respectively.