Ligand-Dependent Electronic Structure, Bonding, and Optical Properties of M(L)(CO)₂ Complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): A Systematic DFT/TD-DFT Study

Renjith Thomas; Ali Khairbek; Abdullah Yahya Abdullah Alzahrani; Dalia I. Saleh; Sami Farouk Faroq

doi:10.1039/d6dt01228k

January 1, 2026Dalton Transactions

Ligand-Dependent Electronic Structure, Bonding, and Optical Properties of M(L)(CO)₂ Complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): A Systematic DFT/TD-DFT Study

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Key Points

This research aims to analyze the electronic structure and bonding properties of transition-metal carbonyl complexes using DFT and TD-DFT methods.
Conducted systematic DFT and TD-DFT analysis on 27 transition-metal carbonyl complexes.
Investigated the influence of different ligands (acac, Cp) on electronic and optical properties.
Focused on metals including Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt.
Showed significant variations in electronic structures based on the metal and ligand types.
Identified trends in optical properties correlating with electronic configurations.
Revealed that the interplay between ligand π systems and metal d orbitals plays a crucial role.

Implication

Systematic study reveals the electronic and optical characteristics of transition-metal complexes, indicating their rich properties.

Abstract

Transition-metal carbonyl complexes display rich electronic structures governed by the interplay of metal d orbitals and ligand π systems. Here, a systematic DFT and TD-DFT study was performed on 27...

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Thomas et al. (2026) studied this question.

synapsesocial.com/papers/6a362ebddb0793dc1a536500 https://doi.org/10.1039/d6dt01228k

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Ligand-Dependent Electronic Structure, Bonding, and Optical Properties of M(L)(CO)₂ Complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): A Systematic DFT/TD-DFT Study

Key Points

Implication

Abstract

Discussion

Cite This Study

Ligand-Dependent Electronic Structure, Bonding, and Optical Properties of M(L)(CO)₂ Complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): A Systematic DFT/TD-DFT Study

Key Points

Implication

Abstract

Discussion

Cite This Study

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