Struktur molekul dan elektronik kompleks dwilogam rutenium-tungsten berdasarkan pengiraan teori fungsi ketumpatan

Translated title of the contribution: Molecular and electronic structures of a new ruthenium-tungsten bimetallic complex using density functional theory calculations

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1 Citation (Scopus)

Abstract

A potential dye sensitizer material for solar cell composed of a ruthenium-(4, 4’dimethyl-2, 2′-bipyridine)-isothiocyanato-tungsten-[bis-(phenyl-1, 2-ethilenodithiolenic)] bimetallic complex structure was successfully developed using Density Functional Theory (DFT) calculations. The optimal structure was realized by calculations using the generalized gradient approximation (GGA) framework in a double numeric plus polarization (DNP) basis set using the following three functional methods: Becke-Pardew (BP), Becke-Lee-Yang-Parr (BLYP) and Perdew-Burke-Ernzerhof (PBE). The PBE calculation gave a structure with bond lengths and angles that approximated the experimental data. The restricted-spin calculation of PBE found that BM has 339 molecular orbitals in which the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are located at orbital numbers 312 and 313, respectively. The HOMO was delocalized over the W(S2C2) ring, the ruthenium metal center and the thiocyanate bridging ligand. In contrast, the LUMO was found mainly at the bipyridyl ligand with a small contribution from the ruthenium metal center. Electron excitation from the HOMO → LUMO occurred at 2964 nm with an excitation energy of 0.42 eV, which is depicted by the charge transfer from one metal to another (intervalence charge transfer, IVCT) or as a manifestation of the NCS bridging ligand.

Original languageMalay
Pages (from-to)946-954
Number of pages9
JournalMalaysian Journal of Analytical Sciences
Volume20
Issue number4
DOIs
Publication statusPublished - 2016

Fingerprint

Tungsten
Ruthenium
Molecular orbitals
Molecular structure
Electronic structure
Density functional theory
Metals
Ligands
Charge transfer
2,2'-Dipyridyl
Excitation energy
Bond length
Solar cells
Coloring Agents
Polarization
Electrons

ASJC Scopus subject areas

  • Analytical Chemistry

Cite this

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title = "Struktur molekul dan elektronik kompleks dwilogam rutenium-tungsten berdasarkan pengiraan teori fungsi ketumpatan",
abstract = "A potential dye sensitizer material for solar cell composed of a ruthenium-(4, 4’dimethyl-2, 2′-bipyridine)-isothiocyanato-tungsten-[bis-(phenyl-1, 2-ethilenodithiolenic)] bimetallic complex structure was successfully developed using Density Functional Theory (DFT) calculations. The optimal structure was realized by calculations using the generalized gradient approximation (GGA) framework in a double numeric plus polarization (DNP) basis set using the following three functional methods: Becke-Pardew (BP), Becke-Lee-Yang-Parr (BLYP) and Perdew-Burke-Ernzerhof (PBE). The PBE calculation gave a structure with bond lengths and angles that approximated the experimental data. The restricted-spin calculation of PBE found that BM has 339 molecular orbitals in which the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are located at orbital numbers 312 and 313, respectively. The HOMO was delocalized over the W(S2C2) ring, the ruthenium metal center and the thiocyanate bridging ligand. In contrast, the LUMO was found mainly at the bipyridyl ligand with a small contribution from the ruthenium metal center. Electron excitation from the HOMO → LUMO occurred at 2964 nm with an excitation energy of 0.42 eV, which is depicted by the charge transfer from one metal to another (intervalence charge transfer, IVCT) or as a manifestation of the NCS bridging ligand.",
keywords = "Bimetallic, Bridging ligand, Density functional theory, Thiocyanate",
author = "Arifin Khuzaimah and {Wan Daud}, {Wan Ramli} and Mohammad Kassim",
year = "2016",
doi = "10.17576/mjas-2016-2004-30",
language = "Malay",
volume = "20",
pages = "946--954",
journal = "Malaysian Journal of Analytical Sciences",
issn = "1394-2506",
publisher = "Faculty of Science and Technology, Universiti Kebangsaan Malaysia",
number = "4",

}

TY - JOUR

T1 - Struktur molekul dan elektronik kompleks dwilogam rutenium-tungsten berdasarkan pengiraan teori fungsi ketumpatan

AU - Khuzaimah, Arifin

AU - Wan Daud, Wan Ramli

AU - Kassim, Mohammad

PY - 2016

Y1 - 2016

N2 - A potential dye sensitizer material for solar cell composed of a ruthenium-(4, 4’dimethyl-2, 2′-bipyridine)-isothiocyanato-tungsten-[bis-(phenyl-1, 2-ethilenodithiolenic)] bimetallic complex structure was successfully developed using Density Functional Theory (DFT) calculations. The optimal structure was realized by calculations using the generalized gradient approximation (GGA) framework in a double numeric plus polarization (DNP) basis set using the following three functional methods: Becke-Pardew (BP), Becke-Lee-Yang-Parr (BLYP) and Perdew-Burke-Ernzerhof (PBE). The PBE calculation gave a structure with bond lengths and angles that approximated the experimental data. The restricted-spin calculation of PBE found that BM has 339 molecular orbitals in which the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are located at orbital numbers 312 and 313, respectively. The HOMO was delocalized over the W(S2C2) ring, the ruthenium metal center and the thiocyanate bridging ligand. In contrast, the LUMO was found mainly at the bipyridyl ligand with a small contribution from the ruthenium metal center. Electron excitation from the HOMO → LUMO occurred at 2964 nm with an excitation energy of 0.42 eV, which is depicted by the charge transfer from one metal to another (intervalence charge transfer, IVCT) or as a manifestation of the NCS bridging ligand.

AB - A potential dye sensitizer material for solar cell composed of a ruthenium-(4, 4’dimethyl-2, 2′-bipyridine)-isothiocyanato-tungsten-[bis-(phenyl-1, 2-ethilenodithiolenic)] bimetallic complex structure was successfully developed using Density Functional Theory (DFT) calculations. The optimal structure was realized by calculations using the generalized gradient approximation (GGA) framework in a double numeric plus polarization (DNP) basis set using the following three functional methods: Becke-Pardew (BP), Becke-Lee-Yang-Parr (BLYP) and Perdew-Burke-Ernzerhof (PBE). The PBE calculation gave a structure with bond lengths and angles that approximated the experimental data. The restricted-spin calculation of PBE found that BM has 339 molecular orbitals in which the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are located at orbital numbers 312 and 313, respectively. The HOMO was delocalized over the W(S2C2) ring, the ruthenium metal center and the thiocyanate bridging ligand. In contrast, the LUMO was found mainly at the bipyridyl ligand with a small contribution from the ruthenium metal center. Electron excitation from the HOMO → LUMO occurred at 2964 nm with an excitation energy of 0.42 eV, which is depicted by the charge transfer from one metal to another (intervalence charge transfer, IVCT) or as a manifestation of the NCS bridging ligand.

KW - Bimetallic

KW - Bridging ligand

KW - Density functional theory

KW - Thiocyanate

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SP - 946

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JO - Malaysian Journal of Analytical Sciences

JF - Malaysian Journal of Analytical Sciences

SN - 1394-2506

IS - 4

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