A DFT analyses for molecular structure, electronic state and spectroscopic property of a dithiolene tungsten carbonyl complex

• Molecular structure of two tungsten carbonyl complex isomers were constructed.
• Optimization geometry processes were done on three different GGA calculations.
• The IR spectrum of the complex matched the calculated vibrational frequency spectra.
• Orbital profiles for HOMO/LUMO of the cis and trans [W(S2C2Ph2)2(CO)2] are presented.

Bis(dithiolene) tungsten carbonyl complex, W(S2C2Ph2)2(CO)2 was successfully synthesized and the structure, frontier molecular orbital and optical properties of the complex were investigated theoretically using density functional theory calculations. The investigation started with a molecular structure construction, followed by an optimization of the structural geometry using generalized-gradient approximation (GGA) in a double numeric plus polarization (DNP) basis set at three different functional calculation approaches. Vibrational frequency analysis was used to confirm the optimized geometry of two possible conformations of [W(S2C2Ph2)2(CO)2], which showed distorted octahedral geometry. Electronic structure and optical characterization were done on the ground states. Metal to ligand and ligand to metal charge transfer were dominant in this system.

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