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

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Bis(dithiolene) tungsten carbonyl complex, W(S2C 2Ph2)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.

Original languageEnglish
Pages (from-to)375-382
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume124
DOIs
Publication statusPublished - 24 Apr 2014

Fingerprint

Tungsten
Electronic states
Carbon Monoxide
Molecular Structure
Discrete Fourier transforms
Molecular structure
tungsten
molecular structure
Metals
Ligands
Geometry
geometry
electronics
ligands
Vibrational spectra
Molecular orbitals
metals
Ground state
Electronic structure
Density functional theory

Keywords

  • Charge-transfer
  • DFT
  • Dithiolene
  • HOMO-LUMO
  • Metal carbonyl

ASJC Scopus subject areas

  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Analytical Chemistry
  • Spectroscopy
  • Medicine(all)

Cite this

@article{2a1933e6c2414bab8c0935d9ffb20bb6,
title = "A DFT analyses for molecular structure, electronic state and spectroscopic property of a dithiolene tungsten carbonyl complex",
abstract = "Bis(dithiolene) tungsten carbonyl complex, W(S2C 2Ph2)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.",
keywords = "Charge-transfer, DFT, Dithiolene, HOMO-LUMO, Metal carbonyl",
author = "Arifin Khuzaimah and {Wan Daud}, {Wan Ramli} and Mohammad Kassim",
year = "2014",
month = "4",
day = "24",
doi = "10.1016/j.saa.2013.12.107",
language = "English",
volume = "124",
pages = "375--382",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier",

}

TY - JOUR

T1 - A DFT analyses for molecular structure, electronic state and spectroscopic property of a dithiolene tungsten carbonyl complex

AU - Khuzaimah, Arifin

AU - Wan Daud, Wan Ramli

AU - Kassim, Mohammad

PY - 2014/4/24

Y1 - 2014/4/24

N2 - Bis(dithiolene) tungsten carbonyl complex, W(S2C 2Ph2)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.

AB - Bis(dithiolene) tungsten carbonyl complex, W(S2C 2Ph2)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.

KW - Charge-transfer

KW - DFT

KW - Dithiolene

KW - HOMO-LUMO

KW - Metal carbonyl

UR - http://www.scopus.com/inward/record.url?scp=84893619894&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84893619894&partnerID=8YFLogxK

U2 - 10.1016/j.saa.2013.12.107

DO - 10.1016/j.saa.2013.12.107

M3 - Article

C2 - 24508875

AN - SCOPUS:84893619894

VL - 124

SP - 375

EP - 382

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

ER -