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Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

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Abstract

Context

This research focused on the theoretical investigation of transition metal carbonyls [M(CO)4] coordinated with terminal germanium chalcogenides complexes [M(CO)3GeX], where M represents Ni, Pd, and Pt and X represents O, S, Se, and Te labeled 1–15. While the notable complexes M(CO)4 (where M = Ni, Pd, Pt) numbered 1, 6, and 11 are of significance, substituting one of the CO ligands in 1, 6, and 11 with a GeX ligand (where X = O, S, Se, or Te) result in substituted complexes (2–5, 7–10, and 11–15). Substituting of the CO ligand slightly alters these bond angles. Specifically, the ∠CMC bond angles for [Ni] complexes range from 111.9° to 112.2°, for [Pd] complexes from 111.4° to 111.7°, and for [Pt] complexes from 112.4° to 112.8°. These findings indicate a minor deviation from the tetrahedral geometry due to the influence of the new GeX ligand. Similarly, there is a slight change in the geometry of the metal complexes, where the ∠GeMC angles for [Ni] complexes are between 106.7° and 106.9°, for [Pd] complexes between 107.2° and 107.5°, and for [Pt] complexes between 105.9° and 106.4°. Comparing among the substituted GeX complexes, those containing GeTe exhibit a higher natural bond orbital (NBO) contribution from the Ge atom compared to the M atom. Consequently, based on the above observations, it can be inferred that GeX acts as an effective sigma donor in contrast to carbonyl compounds. Results of energy decomposition analysis (EDA) for the M–CO bond in 1, 6, and 11 and for the M–GeX bond in the other [M(CO)3(GeX)] complexes where M = Ni, Pd and Pt. The percentage contribution of ΔEelstat and ΔEorb shows a relatively identical behavior for all ligands in case of each metal complexes.

Methods

Density functional theory (DFT) calculations were conducted using the B3LYP/gen/6-31G*/LanL2DZ level of theory to examine transition metal carbonyls [M(CO)4] coordinated with terminal germanium chalcogenides complexes [M(CO)3GeX], where M represents Ni, Pd, and Pt, and X represents O, S, Se, and Te labeled 1–15 utilized through the use of Gaussian 09W and GaussView 6.0.16 software packages. Post-processing computational code such as multi-wave function was employed for results analysis and visualization.

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Acknowledgements

The authors gladly acknowledged the effort of computational Chemistry developers especially those with free open-source codes.

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Authors and Affiliations

  1. PG & Research Department of Chemistry, The American College (Autonomous), Madurai, Tamil Nadu, India

    R. Rameshbabu Priyadharsan & Thayalaraj Christopher Jeyakumar

  2. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria

    Rawlings A. Timothy & Hitler Louis

  3. Department of Chemistry, Pondicherry University, Puducherry, 605014, India

    Jisha Mary Thomas

  4. Department of Chemistry, Madanapalle Institute of Technology and Science, Angallu (V), Madanapalle, Andhra Pradesh, 517325, India

    Rajendran Rajaram

  5. Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam, 603103, Tamil Nadu, India

    Hitler Louis

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  1. R. Rameshbabu Priyadharsan
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  2. Rawlings A. Timothy
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  4. Thayalaraj Christopher Jeyakumar
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  6. Hitler Louis
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Contributions

Thayalaraj C. Jeyakumar: investigation, methodology, and analysis. Rawlings A. Timothy and R. Rameshbabu Priyadarshan: investigation, analysis, visualization, and manuscript draft. Rajendran Rajaram and Jisha Mary Thomas: investigation, analysis, writing, and editing. Hitler Louis: conceptualization, resources, and software.

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Correspondence to Thayalaraj Christopher Jeyakumar or Hitler Louis.

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Priyadharsan, R.R., Timothy, R.A., Thomas, J.M. et al. Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations. J Mol Model 29, 344 (2023). https://doi.org/10.1007/s00894-023-05745-8

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