Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2

The reaction between Ru3(CO)12 and 1,2-bis(diphenylphosphino)ethane (dppe/ Ph2PCH2CH2PPh2) with the presence of sodium benzophenone ketyl radical anion in tetrahydrofuran resulted in the formation of the expected metal cluster Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2. The compound was completely characterised by...

Full description

Bibliographic Details
Published in:Malaysian Journal of Chemistry
Main Author: Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
Format: Article
Language:English
Published: Malaysian Institute of Chemistry 2024
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85206008137&doi=10.55373%2fmjchem.v26i5.209&partnerID=40&md5=bcb78f53163fd23d01db824682dedd6f
id 2-s2.0-85206008137
spelling 2-s2.0-85206008137
Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
2024
Malaysian Journal of Chemistry
26
5
10.55373/mjchem.v26i5.209
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85206008137&doi=10.55373%2fmjchem.v26i5.209&partnerID=40&md5=bcb78f53163fd23d01db824682dedd6f
The reaction between Ru3(CO)12 and 1,2-bis(diphenylphosphino)ethane (dppe/ Ph2PCH2CH2PPh2) with the presence of sodium benzophenone ketyl radical anion in tetrahydrofuran resulted in the formation of the expected metal cluster Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2. The compound was completely characterised by spectroscopic methods, and its molecular structure was confirmed by single-crystal X-ray diffraction. The structure of Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2 was crystallised in triclinic system with P-1 group at a = 14.558(3), b = 18.869(5), c = 19.088(4) Å, α = 89.809(6), ß = 89.979(5) and γ = 89.968(6)°. The Ph2PCH2CH2PPh2 ligands are coordinated with μ2-η2 bonding mode to Ru–Ru bonds. The structure was further analysed by Density Functional Theory (DFT) using hybrid GEN method exchange-correlation LanL2DZ for Ru metal and B3LYP/6-31G (d, p) basis set for all other atoms. The HOMO-LUMO energy gap and the Molecular Electrostatic Potential (MEP) were illustrated. © 2024 Malaysian Institute of Chemistry. All rights reserved.
Malaysian Institute of Chemistry
15112292
English
Article

author Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
spellingShingle Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
author_facet Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
author_sort Azharan H.I.M.N.; Hamali M.A.; Tajuddin A.M.; Sapari S.; Razak F.I.A.; Pungot N.H.; Ahmad S.N.; Sirat S.S.
title Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
title_short Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
title_full Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
title_fullStr Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
title_full_unstemmed Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
title_sort Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µPh2PCH2CH2PPh2)2
publishDate 2024
container_title Malaysian Journal of Chemistry
container_volume 26
container_issue 5
doi_str_mv 10.55373/mjchem.v26i5.209
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85206008137&doi=10.55373%2fmjchem.v26i5.209&partnerID=40&md5=bcb78f53163fd23d01db824682dedd6f
description The reaction between Ru3(CO)12 and 1,2-bis(diphenylphosphino)ethane (dppe/ Ph2PCH2CH2PPh2) with the presence of sodium benzophenone ketyl radical anion in tetrahydrofuran resulted in the formation of the expected metal cluster Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2. The compound was completely characterised by spectroscopic methods, and its molecular structure was confirmed by single-crystal X-ray diffraction. The structure of Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2 was crystallised in triclinic system with P-1 group at a = 14.558(3), b = 18.869(5), c = 19.088(4) Å, α = 89.809(6), ß = 89.979(5) and γ = 89.968(6)°. The Ph2PCH2CH2PPh2 ligands are coordinated with μ2-η2 bonding mode to Ru–Ru bonds. The structure was further analysed by Density Functional Theory (DFT) using hybrid GEN method exchange-correlation LanL2DZ for Ru metal and B3LYP/6-31G (d, p) basis set for all other atoms. The HOMO-LUMO energy gap and the Molecular Electrostatic Potential (MEP) were illustrated. © 2024 Malaysian Institute of Chemistry. All rights reserved.
publisher Malaysian Institute of Chemistry
issn 15112292
language English
format Article
accesstype
record_format scopus
collection Scopus
_version_ 1814778501479268352