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Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)

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New Directions in the Modeling of Organometallic Reactions

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 67))

Abstract

The field of organometallic chemistry has tremendously grown over the past decades and become an integral part of many areas of chemistry and beyond. Organometallic compounds find a wide use in synthesis, where organometallic compounds are utilized as homogeneous/heterogeneous catalysts or as stoichiometric reagents. In particular, modifying and fine-tuning organometallic catalysts has been at the focus. This requires an in-depth understanding of the complex metal–ligand (ML) interactions which are playing a key role in determining the diverse properties and rich chemistry of organometallic compounds. We introduce in this article the metal–ligand electronic parameter (MLEP), which is based on the local vibrational ML stretching force constant, fully reflecting the intrinsic strength of this bond. We discuss how local vibrational stretching force constants and other local vibrational properties can be derived from the normal vibrational modes, which are generally delocalized because of mode–mode coupling, via a conversion into local vibrational modes, first introduced by Konkoli and Cremer. The MLEP is ideally suited to set up a scale of bond strength orders, which identifies ML bonds with promising catalytic or other activities. The MLEP fully replaces the Tolman electronic parameter (TEP), an indirect measure, which is based on the normal vibrational CO stretching frequencies of [RnM(CO)mL] complexes and which has been used so far in hundreds of investigations. We show that the TEP is at best a qualitative parameter that may fail. Of course, when it was introduced by Tolman in the 1960s, one could not measure the low-frequency ML vibration directly, and our local mode concept did not exist. However, with these two problems solved, a new area of directly characterizing the ML bond has begun, which will open new avenues for enriching organometallic chemistry and beyond.

In memoriam of Dieter Cremer.

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Abbreviations

ACS:

Adiabatic connection scheme

BDE:

Bond dissociation energy

BSO:

Bond strength order

CEP:

Computational electronic parameter

DFT:

Density functional theory

LEP:

Lever electronic parameter

LTEP:

Local Tolman electronic parameter

MC:

Metal carbon

MD:

Molecular dynamics

ML:

Metal ligand

MLEP:

Metal–ligand electronic parameter

NHC:

N-heterocyclic carbene

[NiFe]:

Nickel iron hydrogenase

PES:

Potential energy surface

QALE:

Quantitative analysis of ligand effects

TEP:

Tolman electronic parameter

ZPE:

Zero-point energy

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Acknowledgment

We thank Dani Setiawan for providing us the data for the bending force constants and Daniel Sethio for his valuable comments and suggestions. This work was financially supported by the National Science Foundation, Grants CHE 1464906. We thank SMU for providing computational resources.

Appendix

The appendix contains a compilation of local mode force constants ka(ML) in mdyn/Å (blue color) and corresponding local mode frequencies ωa in cm−1 (red color) for a series of metal/transition metal complexes, which are part of the MLEP library currently under construction. For Cr and some Ti complexes also, the ka(M…π) and corresponding local mode frequencies ωa(M…π) are given, which can be calculated by using curvilinear coordinates (Figs. 15 , 16 , and 17).

Fig. 15
figure 15

Extract from the MLEP library, part 1

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Fig. 16
figure 16

Extract from the MLEP library, part 2

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Fig. 17
figure 17

Extract from the MLEP library, part 3

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  1. Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, Dallas, TX, USA

    Elfi Kraka & Marek Freindorf

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Correspondence to Elfi Kraka .

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  1. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Agustí Lledós

  2. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Gregori Ujaque

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Kraka, E., Freindorf, M. (2020). Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP). In: Lledós, A., Ujaque, G. (eds) New Directions in the Modeling of Organometallic Reactions. Topics in Organometallic Chemistry, vol 67. Springer, Cham. https://doi.org/10.1007/3418_2020_48

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