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Special Issue "Physical Inorganic Chemistry in 2023"

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Dear Colleagues,

Coordination chemistry involves various areas of chemistry because metal complexes are organic/inorganic hybrid materials that are generally composed of metal atoms and organic ligands. In this Special Issue, "Physical Inorganic Chemistry in 2023", reviews and original articles about the physical chemistry of metal complexes (organometallic chemistry) or related to inorganic materials (bioinorganic chemistry) are welcome. For example, studies focused on the preparation, reaction, thermodynamics, crystal structure analysis, spectroscopy, magnetism, electrochemistry, solution equilibrium, computational chemistry, among other subjects, are encouraged.

We are also more than honored to announce that the our colleague Dr. Abul Monsur Showkot Hossain (from Jiangsu University, China) will be participating in this Special Issue, and with the aid of his excellent research on coordination chemistry, we believe this program will attract significant interest from experts in the field of physical chemistry.

Prof. Dr. Takashiro Akitsu
Guest Editor

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Keywords

physical chemistry
coordination chemistry
organometallic chemistry
bioinorganic chemistry
metal complex
preparation
reaction
thermodynamics
crystal structure analysis
spectroscopy
magnetism
electrochemistry
solution equilibrium
computational chemistry

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27 pages, 4748 KiB

Open AccessArticle

Broadband EPR Spectroscopy of the Triplet State: Multi-Frequency Analysis of Copper Acetate Monohydrate

Wilfred R. Hagen

Int. J. Mol. Sci. 2023, 24(19), 14793; https://doi.org/10.3390/ijms241914793 - 30 Sep 2023

Viewed by 550

Abstract

Electron paramagnetic resonance spectroscopy is a long-standing method for the exploration of electronic structures of transition ion complexes. The difficulty of its analysis varies considerably, not only with the nature of the spin system, but more so with the relative magnitudes of the magnetic interactions to which the spin is subject, where particularly challenging cases ensue when two interactions are of comparable magnitude. A case in point is the triplet system S = 1 of coordination complexes with two unpaired electrons when the electronic Zeeman interaction and the electronic zero-field interaction are similar in strength. This situation occurs in the X-band spectra of the thermally excited triplet state of dinuclear copper(II) complexes, exemplified by copper acetate monohydrate. In this study, applicability of the recently developed low-frequency broadband EPR spectrometer to S = 1 systems is investigated on the analysis of multi-frequency, 0.5–16 GHz, data from [Cu(CH₃COO)₂H₂O]₂. Global fitting affords the spin Hamiltonian parameters g_z = 2.365 ± 0.008; g_y = 2.055 ± 0.010; g_x = 2.077 ± 0.005; A_z = 64 gauss; D = 0.335 ± 0.002 cm⁻¹; E = 0.0105 ± 0.0003 cm⁻¹. The latter two define zero-field absorptions at ca. 630, 7730, and 10,360 MHz, which show up in the spectra as one half of a sharpened symmetrical line. Overall, the EPR line shape is Lorentzian, reflecting spin-lattice relaxation, which is a combination of an unusual, essentially temperature-independent, inverted Orbach process via the S = 0 ground state, and a Raman process proportional to T². Other broadening mechanisms are limited to at best minor contributions from a distribution in E values, and from dipolar interaction with neighboring copper pairs. Monitoring of a first-order double-quantum transition between 8 and 35 GHz shows a previously unnoticed very complex line shape behavior, which should be the subject of future research. Full article

(This article belongs to the Special Issue Physical Inorganic Chemistry in 2023)

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16 pages, 3572 KiB

Open AccessArticle

Theoretical Study of Hydroxylation of α- and β-Pinene by a Cytochrome P450 Monooxygenase Model

and

Int. J. Mol. Sci. 2023, 24(6), 5150; https://doi.org/10.3390/ijms24065150 - 08 Mar 2023

Cited by 1 | Viewed by 1307

Abstract

Previous studies on biocatalytic transformations of pinenes by cytochrome P450 (CYP) enzymes reveal the formation of different oxygenated products from a single substrate due to the multistate reactivity of CYP and the many reactive sites in the pinene scaffold. Up until now, the detailed mechanism of these biocatalytic transformations of pinenes have not been reported. Hereby, we report a systematic theoretical study of the plausible hydrogen abstraction and hydroxylation reactions of α- and β-pinenes by CYP using the density functional theory (DFT) method. All DFT calculations in this study were based on B3LYP/LAN computational methodology using the Gaussian09 software. We used the B3LYP functional with corrections for dispersive forces, BSSE, and anharmonicity to study the mechanism and thermodynamic properties of these reactions using a bare model (without CYP) and a pinene-CYP model. According to the potential energy surface and Boltzmann distribution for radical conformers, the major reaction products of CYP-catalyzed hydrogen abstraction from β-pinene are the doublet trans (53.4%) and doublet cis (46.1%) radical conformer at delta site. The formation of doublet cis/trans hydroxylated products released a total Gibbs free energy of about 48 kcal/mol. As for alpha pinene, the most stable radicals were trans-doublet (86.4%) and cis-doublet (13.6%) at epsilon sites, and their hydroxylation products released a total of ~50 kcal/mol Gibbs free energy. Our results highlight the likely C-H abstraction and oxygen rebounding sites accounting for the multi-state of CYP (doublet, quartet, and sextet spin states) and the formation of different conformers due to the presence of cis/trans allylic hydrogen in α-pinene and β-pinene molecules. Full article

(This article belongs to the Special Issue Physical Inorganic Chemistry in 2023)

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