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Inorganics
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Density Functional Theory (DFT) and Semi-empirical Quantum Mechanical (SQM) Methods...
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Density Functional Theory (DFT) and Semi-empirical Quantum Mechanical (SQM) Methods in Organometallic Chemistry

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Organometallic Chemistry".

Deadline for manuscript submissions: closed (15 February 2023) | Viewed by 3364

Special Issue Editor

Dr. Markus Bursch

E-Mail Website
Guest Editor
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany
Interests: DFT; semi-empirical methods; quantum chemistry; computational chemistry; organometallic chemistry; inorganic chemistry

Special Issue Information

Dear Colleagues,

In recent decades, Kohn–Sham density functional theory (DFT) has become the workhorse of computational chemistry, and numerous methods with different focus have been developed. Moreover, modern semi-empirical quantum mechanical (SQM) methods are also seeing more and more applications in various fields of organometallic chemistry due to their outstanding efficiency and their improved reliability in describing organometallic systems. Both represent valuable tools for detailed studies of a wide variety of chemical problems, and their predictive power enables rapid and targeted scientific progress. Accordingly, these methods allow a deep understanding of the very nature of organometallic molecules and reactions far beyond the limits of the experiment.

This Special Issue aims to highlight cutting-edge applications and methodological developments of DFT and SQM methods regarding chemical challenges in the field of molecular organometallic chemistry.

Dr. Markus Bursch
Guest Editor

Manuscript Submission Information

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Keywords

  • density functional theory
  • semi-empirical methods
  • computational chemistry
  • quantum chemistry
  • organometallic chemistry
  • mechanistic studies
  • structural and spectroscopic properties
  • organometallic complexes
  • metallodrugs
  • catalysis
  • redox chemistry

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Published Papers (1 paper)

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Research

30 pages, 10177 KiB  
Article
The Electronic Nature of Cationic Group 10 Ylidyne Complexes
by Leonard R. Maurer, Jens Rump and Alexander C. Filippou
Inorganics 2023, 11(3), 129; https://doi.org/10.3390/inorganics11030129 - 18 Mar 2023
Cited by 6 | Viewed by 2352
Abstract
We report a broad theoretical study on [(PMe3)3MER]+ complexes, with M = Ni, Pd, Pt, E = C, Si, Ge, Sn, Pb, and R = ArMes, Tbb, (ArMes = 2,6-dimesitylphenyl; Tbb = C6H [...] Read more.
We report a broad theoretical study on [(PMe3)3MER]+ complexes, with M = Ni, Pd, Pt, E = C, Si, Ge, Sn, Pb, and R = ArMes, Tbb, (ArMes = 2,6-dimesitylphenyl; Tbb = C6H2-2,6-[CH(SiMe3)2]2-4-tBu). A few years ago, our group succeeded in obtaining heavier homologues of cationic group 10 carbyne complexes via halide abstraction of the tetrylidene complexes [(PMe3)3M=E(X)R] (X = Cl, Br) using a halide scavenger. The electronic structure and the M-E bonds of the [(PMe3)3MER]+ complexes were analyzed utilizing quantum-chemical tools, such as the Pipek–Mezey orbital localization method, the energy decomposition analysis (EDA), and the extended-transition state method with natural orbitals of chemical valence (ETS-NOCV). The carbyne, silylidyne complexes, and the germylidyne complex [(PMe3)3NiGeArMes]+ are suggested to be tetrylidyne complexes featuring donor–acceptor metal tetrel triple bonds, which are composed of two strong π(M→E) and one weaker σ(E→M) interaction. In comparison, the complexes with M = Pd, Pt; E = Sn, Pb; and R = ArMes are best described as metallotetrylenes and exhibit considerable M−E−C bending, a strong σ(M→E) bond, weakened M−E π-components, and lone pair density at the tetrel atoms. Furthermore, bond cleavage energy (BCE) and bond dissociation energy (BDE) reveal preferred splitting into [M(PMe3)3]+ and [ER] fragments for most complex cations in the range of 293.3–618.3 kJ·mol−1 and 230.4–461.6 kJ·mol−1, respectively. Finally, an extensive study of the potential energy hypersurface varying the M−E−C angle indicates the presence of isomers with M−E−C bond angles of around 95°. Interestingly, these isomers are energetically favored for M = Pd, Pt; E = Sn, Pb; and R = ArMes over the less-bent structures by 13–29 kJ·mol−1. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) and Semi-empirical Quantum Mechanical (SQM) Methods in Organometallic Chemistry)
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