International Journal of Quantum Chemistry最新文献

{"title":"Computational Exploration of the Impact of Low-Spin and High-Spin Ground State on the Chelating Ability of Dimethylglyoxime Ligand on Dihalo Transition Metal: A QTAIM, EDA, and CDA Analysis","authors":"Suzane Leonie Djendo Mazia,&nbsp;Moto Ongagna Jean,&nbsp;Adjieufack Abel Idrice,&nbsp;Daniel Lissouck,&nbsp;Jean Claude Ndom,&nbsp;Désiré Bikele Mama","doi":"10.1002/qua.27495","DOIUrl":"https://doi.org/10.1002/qua.27495","url":null,"abstract":"<div>\u0000 \u0000 <p>We have explored the chelation of dimethylglyoxime ligand to divalent (nd^<i>x</i>: <i>x</i> = 6, 7, 8) transition metal (TM) cations in two media (gas phase and water) at the B3LYP//LANL2DZ/6–311+G (d,p) and B3LYP/def2-TZVP level at lower multiplicity and higher multiplicity states. Majority of the 18 optimized halide (chloride and bromide) complexes prefer square planar configuration. The correlations discerned between the experimental structural data and their estimated counterparts demonstrate a good credibility for complexes at lower multiplicity state. The basis set superposition errors (BSSEs) estimated is very small which reflects the fact that the choice of different basis sets (B3LYP//LANL2DZ/6–311+G (d,p)) introduces a slight bias in the calculation of energies. The ADMP (atom-centered density matrix propagation) simulations in water on chloride complexes indicate the irreversible nature of these M—N dissociation in trajectory simulation process. This fact explains our exclusive focus on the examination of the [glyoxime ligand]…[MX₂] interactions. In addition, the solvation of (3d and 4d) transition metal chloride complexes causes a sensitive augmentation of the metal ion affinity (MIA) with an average of 0.29 and 0.24 kcal/mol. In both multiplicity states, the topological parameters have illustrated that the M—N and M—X bonds are typical metal–ligand in both media. The average Δ<i>E</i>_orb/Δ<i>E</i>_steric ratio equal to 0.45 and 0.11 in gas phase and water, respectively, reveals the predominance of the contributions from non-covalent bonding interactions (NCI) compared to those of covalent bonding. But, the maximal value equal to 6.760 is obtained for bromide rhodium complex in water. NBO analysis in both media highlights the fact that a more pronounced ionic character is observed for the majority of the chloride complexes at both spin multiplicity states because of their higher retained charges on the metal atom. For [dimethylglyoxime]…[MX₂] interaction (X = Cl and Br), the charge decomposition analysis demonstrates that the lowest value of the <i>d</i>/<i>b</i> ratio is found for the chloride platinum complex at lower multiplicity state in water. This is a proof of its strong relativistic effects.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phenol Photostatic Spectra and Quantum-Classical Photodynamic Deprotonation","authors":"Vladimir Pomogaev,&nbsp;Elena Bocharnikova,&nbsp;Olga Tchaikovskaya,&nbsp;Pavel Avramov","doi":"10.1002/qua.27504","DOIUrl":"https://doi.org/10.1002/qua.27504","url":null,"abstract":"<div>\u0000 \u0000 <p>The spectral-luminescence properties and photochemical conversions of phenol were analyzed for an isolated molecule as well as in water solvents in a continuum implicit model and explicit atomistic surroundings. This involved employing cut-edge hybrid quantum-classical methodologies to generate static optical spectra and the excited dissipative crossing potential energy curves. A combination of electronic excitations, gradient calculations, and embedding electrostatic potential fitting charges on quantum-classical molecular dynamic propagation trajectories provided statistically averaged absorption spectra. The mixed-reference spin-flip multiconfigurational linear response method based on reference triplet preprocessed in the time-dependent density-functional theory was utilized to determine conical intersections between the lowest excited and ground states, as well as two-stage transitions from the second excitation to the ground state. Non-adiabatic quantum-classical molecular dynamics defined photodissipative trajectories of excited states, their lifetimes, and crossing points through trajectory surface hopping together with the mixed-reference spin-flip and embedding electrostatic potential fitting approaches. Dyson orbitals of the extended Koopmans' theorem were applied to reveal the nature of molecular states at conical intersections and key points on photodynamic trajectories. Potential hydroxyl group cleavage predicted with conical intersections searching turns to “swift” O<span></span>H deprotonation through |π→<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msubsup>\u0000 <mi>σ</mi>\u0000 <mi>OH</mi>\u0000 <mo>*</mo>\u0000 </msubsup>\u0000 </mrow>\u0000 <annotation>$$ {upsigma}_{mathrm{OH}}^{ast } $$</annotation>\u0000 </semantics></math>⟩ transition along photodynamic propagations in contrast with “long” processes leading to benzene ring deformation with stable O<span></span>H bond.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the Optoelectronic Properties of 2-D and 3-D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach","authors":"Naqash H. Malik,&nbsp;Qaiser Rafiq,&nbsp;Muhammad Farooq Nasir,&nbsp;Sikander Azam,&nbsp;Muhammad Tahir Khan,&nbsp;Gaber A. M. Mersal,&nbsp;Mahmoud M. Hessien","doi":"10.1002/qua.27486","DOIUrl":"https://doi.org/10.1002/qua.27486","url":null,"abstract":"<div>\u0000 \u0000 <p>The CaTiO₃ has been extensively investigated as a highly promising optical material mostly for its optoelectronic properties and its function as a host for transition metals doped in the CaTiO₃. Electronic and optical properties of CaTi_1−xCu_xO₃ (2-D and 3-D) have been thoroughly analyzed using first-principles calculations based on Density Functional Theory (DFT). The calculations of these properties in both 2-D and 3-D configurations have performed by the use of generalized gradient approximation plus Hubbard (GGA + U). The electronic characteristics including the electronic band structure, partial density of states, and total density of states have been meticulously computed for CaTi_1−xCu_xO₃ in both 2-D and 3-D. Upon analyzing the obtained results, we investigated that conduction and valence bands overlapped for both 2-D and 3-D structures revealing the metallic nature. We observed transitions mainly attributed to Cu-d, Ti-d, Ti-p, and O-p orbitals in both 2-D and 3-D configurations. Discussion delves into the significance of electronic band structure calculations in understanding optical properties. Peaks in the energy loss function are observed at 13 eV in both cases referred to the plasmon energy. Static values of the dielectric functions, extinction coefficient, reflectivity, and refraction are also computed. Our obtained results showed that the CaTi_1−xCu_xO₃ compound in 3-D form is more apt for optoelectronic devices and UV-LED applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration","authors":"Niko Prasetyo","doi":"10.1002/qua.27499","DOIUrl":"https://doi.org/10.1002/qua.27499","url":null,"abstract":"<div>\u0000 \u0000 <p>SCAN/molecular mechanics molecular dynamics (SCAN/MM MD) simulations have been employed to investigate the structural and dynamical properties of La³⁺ in aqueous solution. These simulations revealed the presence of two distinct hydration shells, with the first shell exhibiting a La-O bond distance of 2.56 Å. The water molecules in this initial hydration shell displayed a mean residence time (MRT) of 208 ps, suggesting a less rigid structure. Five successful ligand exchange events occurred within a simulation duration of 100 ps. The stretching frequency of La-O was found to be 331 cm⁻¹, with a force constant of 92 N/m. Notably, the data obtained from the SCAN/MM MD simulation demonstrated good agreement with experimental findings.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory","authors":"Arka Prava Sarkar","doi":"10.1002/qua.27497","DOIUrl":"https://doi.org/10.1002/qua.27497","url":null,"abstract":"<div>\u0000 \u0000 <p>The adsorption properties of ionic liquids containing pyrrolidinium cations and various inorganic anions as electrolytes on a platinum surface were analyzed using first principle density functional theory. Three different orientations of the alkyl cation chain were observed during the adsorption process. The strength and structural stability varied between non-fluorinated and fluorinated anions upon adsorption, with oxygen atoms influencing the mechanism of adsorption and driving the structural stability of the anion, while fluorine atoms played a role in determining the orientation of the cation during adsorption. Net atomic charges analysis, electron density difference methods, and electron density accumulation for this complex system were utilized to further investigate these phenomena. The results of this study provide valuable insights into the role of anions in the adsorption behavior of pyrrolidinium-based ionic liquids on platinum surfaces, shedding light on the factors that influence their adsorption properties and structural stability on a molecular level. The findings of this study contribute to a better understanding of the interplay between anions and platinum surfaces in the adsorption of pyrrolidinium based ionic liquids, which can have implications for various applications such as electrochemistry, catalysis, and energy storage.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142435483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Combinatory Effect of Gemcitabine and 5-Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer","authors":"Sureba Sukumaran,&nbsp;Azar Zochedh,&nbsp;Kaliraj Chandran,&nbsp;Asath Bahadur Sultan,&nbsp;Thandavarayan Kathiresan","doi":"10.1002/qua.27498","DOIUrl":"https://doi.org/10.1002/qua.27498","url":null,"abstract":"<div>\u0000 \u0000 <p>Co-delivering FDA-approved drugs can be less harmful and boost biological activity by targeting different protein mechanism at same time. Gemcitabine and 5-Fluorouracil (GE5F) adduct work together to destroy cancer cells and increase the efficacy in the fight against breast cancer. The basis set B3LYP/6-311 G was utilized in this investigation to improve the structure of GE5F adduct. The natural bond analysis exhibited the intermolecular interactions of the GE5F adduct. Electronic transitions were seen to be π → π*, and theoretical calculations were performed for the ultraviolet to visible spectrum. The energy gap between HOMO and LUMO was used to study the GE5F adduct's structural stability and reactivity; the computed energy gap (Δ<i>E</i>) was 3.912 eV. The Mulliken charge population was assessed and the complex structure's electrostatic potential was established. Weak interactions of the GE5F were assessed using RDG analysis, and topological aspects were investigated using LOL and ELF analysis. Investigating the GE5F adduct's adsorption, distribution, metabolism, excretion, and toxicity properties, the results confirmed that GE5F adduct comes under the safety parameters being a drug-likeness molecule. Molecular docking experiments were conducted using target proteins for breast cancer. The complex molecule had a higher binding affinity as indicated by the docking scores, which validated the better combinatorial interaction between gemcitabine and 5-Fluorouracil. With − 9.4 kcal/mol, the complex molecule's strongest binding capacity was against PARP protein, and stable confirmation was observed through molecular dynamic simulation for 100 ns with four hydrogen bond interactions. These in silico finding will pave a way for in vitro and in vivo experiments with better enhancement of FDA approved drugs.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142435308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy","authors":"Zeesham Abbas,&nbsp;Shafaat Hussain Mirza,&nbsp;Amna Parveen,&nbsp;Muhammad Aslam,&nbsp;Anatoly Zatsepin,&nbsp;Abdelmohsen A. Nassani","doi":"10.1002/qua.27500","DOIUrl":"https://doi.org/10.1002/qua.27500","url":null,"abstract":"<div>\u0000 \u0000 <p>The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu₃Se₄ (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu₃Se₄, TaCu₃Se₄, and VCu₃Se₄, respectively. The <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>ZT</mi>\u0000 <mi>e</mi>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{ZT}}_e $$</annotation>\u0000 </semantics></math> values for NbCu₃Se₄, TaCu₃Se₄, and VCu₃Se₄ are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu₃Se₄ (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu₃Se₄ (TM = Nb/Ta/V) exhibit a notable level of thermal stability.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Study on the Dissociation Mechanism of Thiophene in the UV Photoabsorption, Ionization, and Electron Attachment Processes","authors":"Hari P. Upadhyaya","doi":"10.1002/qua.27503","DOIUrl":"https://doi.org/10.1002/qua.27503","url":null,"abstract":"<p>A computational study on the intricate mechanism of thiophene ring-fragmentation (TRF) in the UV photodissociation, dissociative ionization, and dissociative electron attachment process has been performed. The complete fragmentation process is studied using high level G4 composite method for neutral, cationic, and anionic species by elucidating a detailed mechanism for various reaction channels. The study shows that for neutral thiophene, the major pathway is the migration of H atom and subsequent fragmentation through a transition state yielding acetylene (HC≡CH) and H₂C=C=S. However, for the thiophene cation, the acetylene (HC≡CH)+H₂C=C=S⁺ channel is a two-step and barrier less process. The onset of CH₃+HC=C=C=S channel has been observed in both the thiophene cation and anion which was absent in the neutral analogue. Similarly, the onset of H₂S+HC≡C—C≡CH channel has been found to operate only in the thiophene cation. Others, such as HCS and HS elimination channels have been found in all the species showing similar dissociation mechanism. For the thiophene anion, the TRF process is very much similar to that of thiophene cation. However, the reaction enthalpies of the various elimination channels in the anionic species are lower as compared to that of cationic species. During the study, the ionization energies and electron affinities of various molecules/radicals produced during the fragmentation process of thiophene were also computed.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27503","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"α,β-C—C—C Agostic Bonding Interactions in Ruthenacyclobutane and π-Complex Assisted Olefin Metathesis Catalyzed by Ruthenium-Alkylidene Complexes","authors":"Carmen-Irena Mitan,&nbsp;Valerian Dragutan,&nbsp;Petru Filip","doi":"10.1002/qua.27493","DOIUrl":"https://doi.org/10.1002/qua.27493","url":null,"abstract":"<p>Computational aspects of concerted [2+2] oxidative-retrocycloaddition-cycloreversion reaction through ruthenium alkylidene <i>π</i>-complexes and ruthenacyclobutane with <i>α</i>,<i>β-</i>(C—C—C) agostic bonding interactions in olefin metathesis are presented. d⁶-Ruthenium carbene complexes, with ruthenium in the oxidation state +2, undergo successive [2+2] cycloaddition and cycloreversion steps, through associative, dissociative, or interchange mechanisms. This process involves coordination of the olefin to 16-electron Ru complex followed by phosphine dissociation, or first phosphine dissociation then coordination of the olefin to the 14-electron Ru complex with rearrangement to a ruthenacyclobutane intermediate, followed by symmetrical reverse steps. Donation of σ-electron density from the two C—C <i>σ</i>-bonds to the metal center leads to <i>α</i>,<i>β-</i>(C—C—C) agostic bonds, which stabilized metallacyclobutane as a formally 16-electron complex, with lower energy than the corresponding <i>π</i>-complex. In the transformation from <i>π</i>-complex to ruthenacyclobutane the ruthenium atom is formally oxidized to Ru(IV). The most efficient ligands are those that stabilize the high-oxidation state metallacyclobutane (IV) intermediate relative to the ruthenium carbene.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27493","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules","authors":"Dhyani Vadgama,&nbsp;Rohit Srivastava,&nbsp;Satyam Shinde","doi":"10.1002/qua.27489","DOIUrl":"https://doi.org/10.1002/qua.27489","url":null,"abstract":"<div>\u0000 \u0000 <p>Cluster formation has significant implications in atmospheric science and environmental chemistry. These clusters are characterized by complex interactions between their constituents, which influence their structure, stability, and growth. Experimental investigations are difficult for the initial stages of prenucleation cluster formation, which leads to larger aerosols. To understand the formation of clusters, the interactions between sea salts (NaCl, KCl, and MgCl₂), water, and sulfuric acid molecules have been investigated. Each step has been comprehensively examined and thermodynamic parameters have been computed using DLPNO-CCSD(T)/CBS//M06-2X/6-311++G(3df,3pd) to find the stabilities of the molecular complexes. Among all complexes, the binding energies of cluster (SS)₁(W)₁(SA)₃ are found to be the lowest due to the formation of HCl, hydrogen bonding, and weak van der Waal forces. Sea salts have shown a more favorable interaction with H₂SO₄ compared to H₂O molecules. The addition of H₂SO₄ increases the reactivity of the cluster (SS)₁(W)_<i>n</i>, while the addition of H₂O molecules reduces the reactivity of the cluster (SS)₁(SA)_<i>n</i>. However, further addition of H₂SO₄ or H₂O to the existing cluster (SS)₁(W)_<i>n</i>(SA)_<i>n</i> increases the free energy of formation. Furthermore, the influence of temperature was also investigated, suggesting that complex formation is slightly more favorable at lower temperatures than at higher temperatures. The negative values of thermodynamic parameters indicate, that these complexes are spontaneous and exothermic over the colder regions.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 20","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}