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

Authors
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
1386-1425
Publisher
Elsevier
Publication Date
Volume
124
Identifiers
DOI: 10.1016/j.saa.2013.12.107
Keywords
  • Metal Carbonyl
  • Charge-Transfer
  • Dft
  • Homo–Lumo
  • Dithiolene
Disciplines
  • Mathematics

Abstract

Abstract 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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