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Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 710

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Guest Editor
Chemistry Faculty, Penn State University, Wilkes-Barre Campus, 44 University Drive, Dallas, PA 18612, USA
Interests: computational chemistry; density functional theory; exchange–correlation functionals; multiconfiguration self-consistent field; multireference configuration interaction; multireference coupled cluster theory; near-degenerate electron configurations; excited states electron configurations; dynamic electron correlation
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Special Issue Information

Dear Colleagues,

Density functional theory (DFT) has revolutionized the world of computational chemistry for over three decades by providing the best accuracy-to-cost ratio for studying the electronic structure of complex systems. The expansion of computer power and software packages for chemical research has created a window of possibility for the development of new methods and computational investigations into the structure, spectroscopy, thermodynamics, and kinetics. Indeed, computational chemistry has advanced so significantly that it has become a vital counterpart to experimentation. While numerous DFT methods have proven to be widely successful, these exchange–correlation functionals are more accurate for weakly correlated systems.

Strongly correlated systems, whether static or dynamic, need a more sophisticated treatment that overcomes the limitations of single reference methods. Such systems include open-shell complexes, biradicals, reaction intermediates, molecular magnets, and electronically excited states for which a single determinant method provides an inadequate description of the wave function, and multireference methods are needed to allow the switching of orbital occupancies and the formation of multiple electron configurations. For this reason, strong electron correlation and near-degeneracy correlation are often studied with multireference methods such as multiconfiguration self-consistent field, multireference configuration interaction, or multireference coupled cluster theory.

Several multireference methods have been developed over the years that are highly accurate, but their prohibitive cost can render them impractical for larger systems. More recently, blended versions between multiconfiguration methods and density functional theory have shown a more affordable way to treat both near-degeneracy correlation and dynamic correlation in strongly correlated systems.

For this Special Issue, we invite new scientific reports in which multireference and/or DFT methods provide meaningful results over a broad range of chemical applications. Contributions can be presented in the form of full research articles or reviews.

Dr. Adriana Dinescu
Guest Editor

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  • computational chemistry
  • density functional theory
  • exchange–correlation functionals
  • multiconfiguration self-consistent field
  • multireference configuration interaction
  • multireference coupled cluster theory
  • near-degenerate electron configurations
  • excited state electron configurations
  • dynamic electron correlation

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Published Papers (1 paper)

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14 pages, 2268 KiB  
Triel Bonds between BH3/C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors
by Xin Wang, Zhihao Niu, Sean A. C. McDowell and Qingzhong Li
Molecules 2024, 29(7), 1602; - 3 Apr 2024
Viewed by 563
A systematic theoretical study was conducted on the triel bonds (TrB) within the BH3∙∙∙M(MDA)2 and C5H4BX∙∙∙M(MDA)2 (M = Ni, Pd, Pt, X = H, CN, F, CH3, NH2, MDA = enolated [...] Read more.
A systematic theoretical study was conducted on the triel bonds (TrB) within the BH3∙∙∙M(MDA)2 and C5H4BX∙∙∙M(MDA)2 (M = Ni, Pd, Pt, X = H, CN, F, CH3, NH2, MDA = enolated malondialdehyde) complexes, with BH3 and C5H4BX acting as the electron acceptors and the square-coordinated M(MDA)2 acting as the electron donor. The interaction energies of these systems range between −4.71 and −33.18 kcal/mol. The larger the transition metal center M, the greater the enhancement of the TrB, with σ–hole TrBs found to be stronger than π–hole TrBs. In the σ–hole TrB complex, an electron-withdrawing substituent on the C opposite to the B atom enhances the TrB, while an electron-donating substituent has little effect on the strength of TrB in the Pd and Pt complexes but enhances the TrB in the Ni-containing complexes. The van der Waals interaction plays an important role in stabilizing these binary systems, and its contribution diminishes with increasing M size. The orbital effect within these systems is largely due to charge transfer from the dz2 orbital of M into the empty pz orbital of B. Full article
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