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

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

Deadline for manuscript submissions: closed (31 December 2024) | Viewed by 11586

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Dr. Adriana Dinescu

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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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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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Keywords

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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Related Special Issue

Multiconfigurational and DFT Methods Applied to Chemical Systems in Molecules (17 articles)

Published Papers (12 papers)

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Research

17 pages, 5612 KiB

Open AccessArticle

Pseudo-Jahn–Teller Effect in Natural Compounds and Its Possible Role in Straintronics I: Hypericin and Its Analogs

by Dagmar Štellerová, Vladimír Lukeš and Martin Breza

Molecules 2024, 29(23), 5624; https://doi.org/10.3390/molecules29235624 - 28 Nov 2024

Viewed by 585

Abstract

The distortions and instability of high-symmetry configurations of polyatomic systems in nondegenerate states are usually ascribed to the pseudo-Jahn–Teller effect (PJTE). The geometries of hypericin, isohypericin, and fringelite D were optimized within various symmetry groups. Group-theoretical treatment and (TD-)DFT calculations were used to identify the corresponding electronic states during the symmetry descent. The symmetry descent paths (up to the stable structures without imaginary vibrations) were determined using the corresponding imaginary vibrations as their kernel subgroups starting from the highest possible symmetry group. The vibronic interaction between the ground and excited electronic states relates to an increasing energy difference of both states during the symmetry decrease. This criterion was used to identify possible PJTE. We have shown that the PJTE in these naturally occurring compounds could explain only the symmetry descent paths C_2v → C₂ and C_2v → C_s in hypericin, and the D_2h → C_2v, D_2h → C_2v → C₂, and D_2h → C_2h ones in fringelite D. The electric dipole moments of hypericin and its analogs were determined prevailingly by the mutual orientations of the hydroxyl groups. The same held for the energies of frontier orbitals in these systems, but their changes during the symmetry descent were less significant. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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13 pages, 6433 KiB

Open AccessArticle

A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions

by Yijian Ma, Tianle Dai and Chengshuo Shen

Molecules 2024, 29(22), 5335; https://doi.org/10.3390/molecules29225335 - 13 Nov 2024

Viewed by 615

Abstract

Recently, polycyclic arenes with positive curvature have gained increasing significance in the field of material chemistry. This study specifically explores the inversion barriers of a series of positively curved circulenes by using five-membered heterocycles integrated into the backbone of primitive [5]circulenes and [6]circulenes. For hetero[5]circulenes, where one benzenoid ring is replaced by a heterocycle, the inversion barriers exhibit a strong correlation with the rotary angles of the heterocycles, and larger rotary angles result in lower inversion barriers. Additionally, the aromaticity of the circulene undergoes a significant reduction during the inversion process. As the number n of replaced rings increases, the inversion barriers can be adjusted, demonstrating an almost linear relationship with n. In the case of hetero[6]circulenes, molecules bearing heterocycles with small rotary angles also show positive curvatures. Furthermore, we examine the relationship between the radii of the fitted sphere for the circulenes and the inversion barriers, revealing an intriguing inverse proportionality between the fourth power of the radius and the inversion barrier. We anticipate that this research will offer a fresh perspective on studies related to positively curved polycyclic arenes. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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17 pages, 8670 KiB

Open AccessArticle

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study

by Mikołaj Sadowski, Ewa Dresler, Aneta Wróblewska and Radomir Jasiński

Molecules 2024, 29(20), 4876; https://doi.org/10.3390/molecules29204876 - 14 Oct 2024

Viewed by 846

Abstract

The molecular mechanism of the reaction between 2-methoxyfuran and ethyl (Z)-3-phenyl-2-nitroprop-2-enoate was investigated using wb97xd/6-311+G(d,p)(PCM) quantum chemical calculations. It was found that the most probable reaction mechanism is fundamentally different from what was previously postulated. In particular, six possible zwitterionic intermediates were detected on the reaction pathway. Their formation is determined by the nature of local nucleophile/electrophile interactions. Additionally, the channel involving the formation of the exo-nitro Diels–Alder cycloadduct was completely ruled out. Finally, the electronic nature of the five- and six-membered nitronates as potential TACs was evaluated. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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13 pages, 5284 KiB

Open AccessArticle

Effect of Surface Anions Adsorbed by Rutile TiO₂ (001) on Photocatalytic Nitrogen Reduction Reaction: A Density Functional Theory Calculation

by Xiaoyu Jiang, Mengyuan Gao and Hongda Li

Molecules 2024, 29(19), 4566; https://doi.org/10.3390/molecules29194566 - 25 Sep 2024

Viewed by 831

Abstract

The adsorption of common anions found in water can have a considerable impact on the surface state and optical characteristics of titanium dioxide (TiO₂), which has an important impact on the photocatalytic nitrogen reduction reaction (NRR). This work utilizes density functional theory (DFT) computations to examine the electronic and optical characteristics of the TiO₂ (001) surface under various anion adsorptions in order to clarify their influence on the photocatalytic NRR of TiO₂. The modifications in the structure, optical, and electronic properties of TiO₂ before and after anion adsorption are investigated. In addition, the routes of Gibbs free energy for the NRR are also evaluated. The results indicate that the adsorption of anions modifies the surface characteristics of TiO₂ to a certain degree, hence impacting the separating and recombining charge carriers by affecting the energy gap of TiO₂. More importantly, the adsorption of anions can increase the energy barriers for the NRR, thereby exerting a detrimental effect on its photocatalytic activity. These findings provide a valuable theoretical contribution to understanding the photocatalytic reaction process of TiO₂ and its potential application of NRR in the actual complex water phase. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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16 pages, 3327 KiB

Open AccessArticle

Computational Exploration of the Mechanism of Action of a Sorafenib-Containing Ruthenium Complex as an Anticancer Agent for Photoactivated Chemotherapy

by Pierraffaele Barretta, Fortuna Ponte, Daniel Escudero and Gloria Mazzone

Molecules 2024, 29(18), 4298; https://doi.org/10.3390/molecules29184298 - 11 Sep 2024

Viewed by 923

Abstract

Ruthenium(II) polypyridyl complexes are being tested as potential anticancer agents in different therapies, which include conventional chemotherapy and light-activated approaches. A mechanistic study on a recently synthesized dual-action Ru(II) complex [Ru(bpy)₂(sora)Cl]⁺ is described here. It is characterized by two mono-dentate leaving ligands, namely, chloride and sorafenib ligands, which make it possible to form a di-aquo complex able to bind DNA. At the same time, while the released sorafenib can induce ferroptosis, the complex is also able to act as a photosensitizer according to type II photodynamic therapy processes, thus generating one of the most harmful cytotoxic species, ¹O₂. In order to clarify the mechanism of action of the drug, computational strategies based on density functional theory are exploited. The photophysical properties of the complex, which include the absorption spectrum, the kinetics of ISC, and the character of all the excited states potentially involved in ¹O₂ generation, as well as the pathway providing the di-aquo complex, are fully explored. Interestingly, the outcomes show that light is needed to form the mono–aquo complex, after releasing both chloride and sorafenib ligands, while the second solvent molecule enters the coordination sphere of the metal once the system has come back to the ground-state potential energy surface. In order to simulate the interaction with canonical DNA, the di-aquo complex interaction with a guanine nucleobase as a model has also been studied. The whole study aims to elucidate the intricate details of the photodissociation process, which could help with designing tailored metal complexes as potential anticancer agents. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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13 pages, 431 KiB

Open AccessArticle

Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study

by Chi-Yu Chen and Jeng-Da Chai

Molecules 2024, 29(17), 4245; https://doi.org/10.3390/molecules29174245 - 6 Sep 2024

Viewed by 911

Abstract

Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand how the direction and strength of OEEFs affect the properties of electronic systems. However, for multi-reference (MR) systems, calculations employing the popular Kohn–Sham density functional theory with the traditional semilocal and hybrid exchange–correlation energy functionals can yield erroneous results. Owing to its decent compromise between accuracy and efficiency for MR systems at the nanoscale (i.e., MR nanosystems), in this study, thermally assisted occupation density functional theory (TAO-DFT) is adopted to explore the electronic properties of n-acenes (n = 2–10), containing n linearly fused benzene rings, in OEEFs, where the OEEFs of various electric field strengths are applied along the long axes of n-acenes. According to our TAO-DFT calculations, the ground states of n-acenes in OEEFs are singlets for all the cases examined. The effect of OEEFs is shown to be significant on the vertical ionization potentials and vertical electron affinities of ground-state n-acenes with odd-number fused benzene rings. Moreover, the MR character of ground-state n-acenes in OEEFs increases with the increase in the acene length and/or the electric field strength. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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18 pages, 4453 KiB

Open AccessArticle

Electrospun PVP Fibers as Carriers of Ca²⁺ Ions to Improve the Osteoinductivity of Titanium-Based Dental Implants

by Janina Roknić, Ines Despotović, Jozefina Katić and Željka Petrović

Molecules 2024, 29(17), 4181; https://doi.org/10.3390/molecules29174181 - 3 Sep 2024

Viewed by 1225

Abstract

Although titanium and its alloys are widely used as dental implants, they cannot induce the formation of new bone around the implant, which is a basis for the functional integrity and long-term stability of implants. This study focused on the functionalization of the titanium/titanium oxide surface as the gold standard for dental implants, with electrospun composite fibers consisting of polyvinylpyrrolidone and Ca²⁺ ions. Polymer fibers as carriers of Ca²⁺ ions should gradually dissolve, releasing Ca²⁺ ions into the environment of the implant when it is immersed in a model electrolyte of artificial saliva. Scanning electron microscopy, energy dispersive X-ray spectroscopy and attenuated total reflectance Fourier transform infrared spectroscopy confirmed the successful formation of a porous network of composite fibers on the titanium/titanium oxide surface. The mechanism of the formation of the composite fibers was investigated in detail by quantum chemical calculations at the density functional theory level based on the simulation of possible molecular interactions between Ca²⁺ ions, polymer fibers and titanium substrate. During the 7-day immersion of the functionalized titanium in artificial saliva, the processes on the titanium/titanium oxide/composite fibers/artificial saliva interface were monitored by electrochemical impedance spectroscopy. It can be concluded from all the results that the composite fibers formed on titanium have application potential for the development of osteoinductive and thus more biocompatible dental implants. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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14 pages, 6924 KiB

Open AccessArticle

Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand

by Shengchun Chen, Xuejun Feng, Yaoming Xie, R. Bruce King and Henry F. Schaefer

Molecules 2024, 29(17), 4165; https://doi.org/10.3390/molecules29174165 - 3 Sep 2024

Cited by 1 | Viewed by 895

Abstract

Trinuclear and tetranuclear ruthenium carbonyls of the types Ru₃(CO)_n(NO)₂, Ru₃(N)(CO)_n(NO), Ru₃(N)₂(CO)_n, Ru₃(N)(CO)_n(NCO), Ru₃(CO)_n(NCO)(NO), Ru₄(N)(CO)_n(NO), Ru₄(N)(CO)_n(NCO), and Ru₄(N)₂(CO)_n related to species observed experimentally in the chemistry of Ru₃(CO)₁₀(µ-NO)₂ have been investigated using density functional theory. In all cases, the experimentally observed structures have been found to be low-energy structures. The low-energy trinuclear structures typically have a central strongly bent Ru–Ru–Ru chain with terminal CO groups and bridging nitrosyl, isocyanate, and/or nitride ligands across the end of the chain. The low-energy tetranuclear structures typically have a central Ru₄N unit with terminal CO groups and a non-bonded pair of ruthenium atoms bridged by a nitrosyl or isocyanate group. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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Graphical abstract

13 pages, 3670 KiB

Open AccessArticle

Novel Superhard Boron Nitrides, B₂N₃ and B₃N₃: Crystal Chemistry and First-Principles Studies

by Samir F. Matar and Vladimir L. Solozhenko

Molecules 2024, 29(17), 4052; https://doi.org/10.3390/molecules29174052 - 27 Aug 2024

Viewed by 737

Abstract

Tetragonal and hexagonal hybrid sp³/sp² carbon allotropes C₅ were proposed based on crystal chemistry and subsequently used as template structures to identify new binary phases of the B–N system, specifically tetragonal and hexagonal boron nitrides, B₂N₃ and B₃N₃. The ground structures and energy-dependent quantities of the new phases were computed within the framework of quantum density functional theory (DFT). All four new boron nitrides were found to be cohesive and mechanically (elastic constants) stable. Vickers hardness (H_V), evaluated by various models, qualified all new phases as superhard (H_V > 40 GPa). Dynamically, all new boron nitrides were found to be stable from positive phonon frequencies. The electronic band structures revealed mainly conductive behavior due to the presence of π electrons of sp²-like hybrid atoms. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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20 pages, 2292 KiB

Open AccessArticle

Kekulé Counts, Clar Numbers, and ZZ Polynomials for All Isomers of (5,6)-Fullerenes C₅₂–C₇₀

by Henryk A. Witek and Rafał Podeszwa

Molecules 2024, 29(17), 4013; https://doi.org/10.3390/molecules29174013 - 24 Aug 2024

Viewed by 1240

Abstract

We report an extensive tabulation of several important topological invariants for all the isomers of carbon

(5, 6)

-fullerenes

C_{n}

with n = 52–70. The topological invariants (including Kekulé count, Clar count, and Clar number) are computed and reported [...] Read more.

We report an extensive tabulation of several important topological invariants for all the isomers of carbon

(5, 6)

-fullerenes

C_{n}

with n = 52–70. The topological invariants (including Kekulé count, Clar count, and Clar number) are computed and reported in the form of the corresponding Zhang–Zhang (ZZ) polynomials. The ZZ polynomials appear to be distinct for each isomer cage, providing a unique label that allows for differentiation between various isomers. Several chemical applications of the computed invariants are reported. The results suggest rather weak correlation between the Kekulé count, Clar count, Clar number invariants, and isomer stability, calling into doubt the predictive power of these topological invariants in discriminating the most stable isomer of a given fullerene. The only exception is the Clar count/Kekulé count ratio, which seems to be the most important diagnostic discovered from our analysis. Stronger correlations are detected between Pauling bond orders computed from Kekulé structures (or Clar covers) and the corresponding equilibrium bond lengths determined from the optimized DFTB geometries of all 30,579 isomers of C₂₀–C₇₀. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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18 pages, 5667 KiB

Open AccessArticle

Theoretical Investigation of the Pyridinium-Inspired Catalytic Dehydration of Heptafluoro-Iso-Butyramide for the Synthesis of Environmentally Friendly Insulating Gas Heptafluoro-Iso-Butyronitrile

by Jiageng Xiong, Hua Hou and Baoshan Wang

Molecules 2024, 29(16), 3952; https://doi.org/10.3390/molecules29163952 - 21 Aug 2024

Viewed by 760

Abstract

Heptafluoro-iso-butyronitrile (i-C₃F₇CN) represents a feasible eco-friendly replacement gas for the most potent greenhouse gas sulfur hexafluoride in various high-voltage power transmission equipment. The reaction mechanisms for the in situ synthesis of i-C₃F₇CN from heptafluoro-iso-butyramide [i-C₃F₇C(O)NH₂] in the presence of trifluoroacetic anhydride (TFAA) and pyridine (Py) in dimethylformamide solution have been studied within density functional theory with M06-2X exchange–correlation functional with the 6-311++G(d,p) basis set and the high-level ab initio complete basis set quadratic CBS-QB3 method. It is revealed that the unimolecular dehydration of i-C₃F₇C(O)NH₂ can be catalyzed efficiently by TFAA in terms of both kinetic and thermodynamic aspects, producing i-C₃F₇CN and trifluoroacetic acid (TFA). Furthermore, Py is capable of reducing the energy barrier of the rate-determining step through hydrogen abstraction to form pyridinium hydrogen. The synergic effect of the TFAA/Py co-catalyst plays a pivotal role in the production of i-C₃F₇CN as the Gibbs free energy barrier can be lowered by more than 40 kcal/mol with the ratio of TFAA:2Py, in accordance with the experimental observation. The present theoretical work provides new insights into the rational design on the novel catalysts for large-scale synthesis of the perfluorinated nitriles. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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Graphical abstract

14 pages, 2268 KiB

Open AccessArticle

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; https://doi.org/10.3390/molecules29071602 - 3 Apr 2024

Cited by 1 | Viewed by 1154

Abstract

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 d_z² orbital of M into the empty p_z orbital of B. Full article

(This article belongs to the Special Issue Multiconfigurational and DFT Methods Applied to Chemical Systems—2nd Edition)

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