Chemical Physics Impact最新文献

{"title":"Pharmacophore-based virtual screening for identification of marine sponge bioactive compound inhibitors against Alzheimer's disease","authors":"Suruthi SS ,&nbsp;Prashanth KK ,&nbsp;Baskaran A","doi":"10.1016/j.chphi.2024.100805","DOIUrl":"10.1016/j.chphi.2024.100805","url":null,"abstract":"<div><div>Alzheimer's disease is a hereditary neurodegenerative disease that occurs sporadically and causes amnestic cognitive impairment. Traditional drug discovery methods have faced challenges in this regard, leading researchers to explore natural products as potential therapeutics. Marine sponges are rich in diverse range of bioactive compounds with promising biological activities. In this study, AChE, SLC6A4, 5-HT1A, TrkB, and GABA are chosen as the target proteins, which focuses on ache, serotonin, GABA, and neurotropic pathways. A bioactive compound library from marine sponges was prepared by retrieving a list from the CMNP database. The compounds were screened using a chronological index and Drug likeness rules where 2,504 compounds were filtered out based on their molecular weight and the selected compounds undergone secondary screening using pharmacology filters to assess their absorption, distribution, metabolism, and excretion (ADME) properties. Virtual screening was performed using PyRx with selected target proteins. Four compounds namely Xestosaprol D, Xestosaprol E, Xestosaprol J, and 14, 15-dihydroxymethyl Xestoquinone were found to interact with all the chosen protein. Among 4 compounds, Xestosaprol J showed better binding energy of -7.7, -9.9, -8.4, -9.2, and -8.1 kcal/mol. Further, the best interacting AchE-Xestosaprol J complex along with standard AchE Agonist Donepezil was subjected to Molecular dynamics simulation and analysis, which maintained its stability between 65 and 85 ns with RMSD value ranging between 0- 3.5 Å in the virtual biological environment. Overall, Xestosaprol J showed better physicochemical and ADME properties, suggesting their potential as drug candidates, but further investigations are needed to determine their specific biological activities <em>in-vitro</em>.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100805"},"PeriodicalIF":3.8,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hot melt extrusion assisted additive manufacturing of mixed polymeric 3D printed metoprolol succinate extended-release tablets for controlled oral drug delivery","authors":"Shubham Ghatole ,&nbsp;Jannu Dilip ,&nbsp;Makka Krupali Ashokbhai ,&nbsp;Himanshu Vishwakarma ,&nbsp;Subham Banerjee ,&nbsp;Santanu Kaity","doi":"10.1016/j.chphi.2024.100811","DOIUrl":"10.1016/j.chphi.2024.100811","url":null,"abstract":"<div><div>This study introduces an innovative methodology for fabricating extended-release metoprolol succinate (MS) tablets through the integration of Soluplus® and hydroxypropyl methylcellulose acetate succinate (HPMCAS) polymers, employing hot-melt extrusion (HME) and additive manufacturing technology. A carefully optimized polymer-plasticizer combination facilitated the production of extrudable filaments, which were subsequently used in three-dimensional printing (3DP) tablets via fused deposition modeling (FDM). The filaments were comprehensively characterized using tensile strength assessment, Fourier-transform infrared spectroscopy (FT-IR), and X-ray diffraction (XRD). At the same time, micro-computed tomography (µCT) provided detailed analysis of the 3D-printed tablets. Filaments incorporating 10 % w/w citric acid as a plasticizer exhibited enhanced mechanical robustness, with tensile strength reaching 5.19 N, strain elongation of 29.2 %, and was found suitable for the fabrication of tablet dosage form with acceptable quality. Drug release , assessed in phosphate buffer at pH 6.8, revealed a controlled release profile, with 70 % of the active pharmaceutical ingredient (API) released over 6 h These results show the promise of using such techniques as platform technology for delivering similar categories of APIs. This developmental pathway can also be used for the fabrication of personalized medicines with adjustable drug release profiles.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100811"},"PeriodicalIF":3.8,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications","authors":"I.A. Tabet Djeudi ,&nbsp;G.W. Ejuh ,&nbsp;P.F. Bissi Nyandou ,&nbsp;Oumaima Douass ,&nbsp;A. Teyou Ngoupo ,&nbsp;C.C. Fonkem ,&nbsp;Y. Tadjouteu Assatse ,&nbsp;R.A. Yossa Kamsi ,&nbsp;J.M.B. Ndjaka ,&nbsp;Bilel Mehnen","doi":"10.1016/j.chphi.2024.100810","DOIUrl":"10.1016/j.chphi.2024.100810","url":null,"abstract":"<div><div>This study employed density functional theory (DFT) to explore the co-doping effects of single-walled carbon nanotubes (SWCNTs) with boron, aluminum, and gallium. The B3LYP functional, combined with the 6–31G(d) basis set, was applied to examine the impact of double doping effects on the electronic, optoelectronic, non-linear optical, absorption, transport, and thermodynamic properties of SWCNTs. Our results reveal that doping significantly reduces the energy gap from 2.209 eV in undoped SWCNTs to 0.967 eV, 0.975 eV, and 1.050 eV for boron, gallium, and aluminum-doped SWCNTs, respectively. Transport properties indicate that SWCNTs exhibit excellent charge transporters, with doping enhancing electron transport capacity while reducing hole transport capacity. Among the doped SWCNTs, boron-doped SWCNTs exhibited the highest reactivity. Our analysis of non-linear optical properties reveals that these materials are promising candidates for non-linear optics (NLO) and electronic applications, boasting first-order hyperpolarizability values surpassing those of urea. Absorption spectrum analysis indicates that pure SWCNTs exhibit maximum absorption in the near-ultraviolet region at 354.811 nm. After doping, a bathochromic shift occurs, resulting in absorption in the visible and infrared regions with wavelengths of 710.750 nm, 1612.056 nm, and 1643.469 nm for SWCNT/2B, SWCNT/2Al, and SWCNT/2Ga, respectively. Thermodynamic property analysis demonstrates that SWCNT/2Ga is the most thermodynamically stable, suggesting it can be synthesized effectively. These findings demonstrate that co-doping SWCNTs with boron, aluminum, and gallium not only enhances their electronic, optical, and transport properties but also establishes them as ideal candidates for advanced building technologies. Their potential applications include integration into energy-efficient photovoltaic systems, high-performance optical devices, and next-generation photonic materials. This extends to the fabrication of devices such as OLEDs, lasers, optical detectors, and optical fibers.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100810"},"PeriodicalIF":3.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations","authors":"Nisarg Rana ,&nbsp;Priyanka Solanki ,&nbsp;Rukmankesh Mehra ,&nbsp;Anu Manhas","doi":"10.1016/j.chphi.2024.100809","DOIUrl":"10.1016/j.chphi.2024.100809","url":null,"abstract":"<div><div>A computational structure-based drug design approach was employed to identify inhibitors targeting the active site of the MTHFD2 enzyme. From a virtual screening of 2,36,561 natural product molecules, 12,764 molecules were retrieved, and 3,277 unique molecules were screened. After drug-likeness and pharmacokinetic filtering, 209 molecules were docked into the active site of the enzyme, and 20 candidates were shortlisted based on docking score and crucial interactions with residues Asn87, Lys88, Gly310, and Gln132. HYDE (HYdrogen Bond and Dehydration Energies) analysis further refined the selection to eight promising molecules (C1-C8) with docking score ≥ -30.12 kcal/mol. Through 300 ns molecular dynamics simulations, key properties such as RMSD, RMSF, RoG, H-bond count and lifetime, SASA, PCA, FEL (2D and 3D), and DCCM were evaluated to predict the system stability. The protein-ligand interaction energy analysis revealed that compounds C3, C4, and C6 demonstrated the highest Coulombic energies (-211.58 kJ/mol, -113.25 kJ/mol, and -210.28 kJ/mol, respectively) and Lennard-Jones energies (-150.73 kJ/mol, -161.73 kJ/mol, and -127.70 kJ/mol, respectively), indicating strong binding energies. MM/PBSA free energy calculations supported these findings, with C3 (-33.26 kcal/mol) and C6 (-32.11 kcal/mol) displaying the strongest binding energies, while C5 (-20.59 kcal/mol) exhibited moderate binding affinity. The stability and compactness observed on RoG, H-bond analyses, and FEL results corroborate these binding energies profiles, reinforcing the selectivity and strength of these compounds. These findings demonstrated that compounds C3, C5, and C6 exhibit high stability, and strong binding interactions towards the MTHFD2 enzyme. By integrating multicomplex pharmacophore modeling, molecular dynamics, protein-ligand interaction energy analysis, and free energy calculations, this study offers a framework for identifying novel anticancer agents.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100809"},"PeriodicalIF":3.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications","authors":"O. Javier Hernández-Ortiz ,&nbsp;Mario Rodríguez ,&nbsp;Rosa Angeles Vazquez-García ,&nbsp;Karina Alemán Ayala ,&nbsp;María Aurora Veloz Rodríguez ,&nbsp;Arián Espinosa-Roa ,&nbsp;José-Luis Maldonado","doi":"10.1016/j.chphi.2024.100808","DOIUrl":"10.1016/j.chphi.2024.100808","url":null,"abstract":"<div><div>A family of isoindigo derivatives (OII1-OII8) with D-A'-A-A'-D and D-A-D electronic architecture was designed and synthesized to study their optical and electronic properties for photovoltaic applications. These small molecules integrate isoindigo as an electron acceptor, cyano-containing π-bridges, and diverse donor groups, including triphenylamine, carbazole, and fluorene. The synthesis involved aldol condensation, direct arylation, and Suzuki coupling. Theoretical (DFT/TDDFT) and experimental analyses revealed intense absorption bands and tunable bandgaps (1.61–1.94 eV). Experimental validation of HOMO-LUMO levels and photovoltaic performance was conducted, with OSC devices achieving Voc values up to 0.73 V in preliminary studies. A strong correlation was observed between theoretical predictions and experimental electronic parameters for <strong>OII3</strong> and <strong>OII4</strong> with D-A'-A-A'-D architectures. This work demonstrates the potential of isoindigo-based molecules for organic solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100808"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development and characterization of antifungal niosomal gel of luliconazole: In vitro and ex vivo approaches","authors":"Vibhavari M. Chatur ,&nbsp;Shashikant N. Dhole ,&nbsp;Nilesh S. Kulkarni ,&nbsp;Mithun Rudrapal","doi":"10.1016/j.chphi.2024.100801","DOIUrl":"10.1016/j.chphi.2024.100801","url":null,"abstract":"<div><div>Niosomes are multilamellar vesicles that efficiently transfer active substances to epidermal layers or circulation. They improve “active drug skin penetration in topical drug delivery systems. The goal of this work was to develop a luliconazole (LCZ) niosomal gel to promote skin permeability. Luliconazole treats tinea pedis, cruris, and corporis caused by <em>Epidermophyton floccosum</em> and <em>Trichophyton rubrum</em>. Luliconazole has improved skin pharmacokinetics. In the all formulations, the cholesterol ratio was consistent and was prepared by ether injection method using span 60 or tween 80 surfactants. The niosome's entrapment efficiency, size, PDI, and zeta potential were measured. The LSP II formulation with span 60 had the highest noisome entrapment effectiveness (EE), hence carbopol gel was used into it. Niosomal gel pH, spredability, extrudability, practical yield, drug content, <em>in vitro</em> drug release, <em>ex vivo</em> permeability, and biological parameter antifungal activity were measured. The niosomal gel had good homogeneity, spredability, and extrudability at pH 6.5 to 7.4. Out of 4 formulations, F2 had the highest drug concentration (89.70±1.065 %). <em>In vitro</em> drug release investigations used pH 7.4 phosphate buffer. <em>In vitro</em> drug release was highest in formulation F2 (92.09±2.69 %) after 24 h of testing. Franz diffusion cell <em>ex vivo</em> permeation studies of formulation F4 showed excellent drug penetration and flux via animal skin. The cup plate technique showed that formulation F2 had better antifungal efficacy than commercialized formulation against <em>Candida albicans</em> strain.”</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100801"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photofunctionalized Europium(III) complexes with circularly polarized luminescence","authors":"Md. Jahidul Islam PhD,&nbsp;Naima Sharmin","doi":"10.1016/j.chphi.2024.100806","DOIUrl":"10.1016/j.chphi.2024.100806","url":null,"abstract":"<div><div>Europium(III) complexes that emit circularly polarized light (CPL) have potential applications in various fields, including bioimaging, sensing, and optoelectronic devices. This study investigates the synthesis and characterization of europium(III) complexes having CPL activity by incorporating chiral ligand (+)-3-(trifluoroacetyl)camphor (tfc) and triphenylene diphenylphosphine oxide (DPO) ligands . The europium acetate salt was converted to europium trifluoroacetyl camphorate ([Eu(tfc)₃)(H₂O)]) in the 1st step of the four-step synthesis reaction. In the 2nd step chlorodiphenylphosphine and 6-bromotriphenylene in the presence of the catalyst n-BuLi at -80 °C in dry THF solvent produce triphenylene phosphine ligand. In the 3rd step of the synthesis process, the synthesized triphenylene diphenyl phosphine undergoes oxidation to phosphine oxide, DPO using hydrogen peroxide (H₂O₂) as a catalyst at a low temperature of 0 °C. In the final and fourth step of the chiro optical europium complex synthesis, [Eu(tfc)₃(DPO)₂](H₂O)₂ was prepared by reacting the previously synthesized DPO ligand with [Eu(tfc)₃](H₂O)₂ in dichloromethane solvent at room temperature for a duration of three hours. The NMR, FTIR, Elemental analysis, TGA and powder XRD confirmed the proposed molecular formula C66H70F9O6EuP. Upon excitation at 375 nm, the complex displayed characteristic sharp emission peaks in the visible region emission bands which were observed at 580, 595, 614, 652, and 703 nm, corresponding to the 4f-4f transitions of the Eu(III) ion. The high intensity ratio of ⁵D₀–⁷F₂ to ⁵D₀–⁷F₁ indicated a non-centrosymmetric ligand arrangement. The synthesized complex displayed significant circularly polarized luminescence (CPL) properties, exhibiting an absolute g_CPL value of 0.025 and an absolute quantum yield of 4.09 %. With a 8 % sensitization efficiency and a 0.56 ms photoluminescent lifetime, this complex shows promise for potential applications in optoelectronic devices and chiral sensing. The challenges such as back energy transfer and structural stability limited the overall luminescence efficiency.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100806"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning emission and bandgap dynamics of MAPbBr₃ single crystals through halide exchange with methyl iodide","authors":"Dr. Md. Jahidul Islam,&nbsp;Md. Hafizul Islam","doi":"10.1016/j.chphi.2024.100807","DOIUrl":"10.1016/j.chphi.2024.100807","url":null,"abstract":"<div><div>In this study we explore the chemical kinetics of spontaneous halide exchange reaction of methyl ammonium lead bromide micro crystal by incorporating iodide solution in hexadecane solvent. For this purpose, microscopic crystals methylammonium lead bromide (MAPbBr₃) were synthesized using solvent evaporation from the precursor solution of MABr and PbBr₂ dissolved in DMF. The resulting square shape crystals, characterized by their <em>m3m</em> space group with lattice constant 5.95 A^o and orange coloration in visualization, exhibited a bandgap of 2.26 eV, a broad absorption having transmittance edge at 540 nm, and a green photoluminescence emission peak at 540 nm. Halide exchange reactions were performed on these crystals by exposing them to methyl ammonium iodide as the source of iodide ion in the hexadecene solvent, leading to gradual changes in emission color from green to yellow and eventually red, corresponding to emission peak redshifts from 540 nm (2.30 eV) to 730 nm (1.7 eV). Kinetic analysis revealed that as iodide ions replaced bromide ions, the bandgap shifted progressively, with notable changes occurring within 15 min. The reaction dynamics were modeled to determine its order. A linear relationship between log of concentration and reaction time indicated first-order kinetics, with a regression value of 0.958. The rate constant of this reaction was calculated as 0.1049 (Minute)^-1, and the reaction's half-life was determined to be 6.6 min. The study of this halide exchange kinetics in hybrid lead halide perovskites is crucial for understanding and controlling the optoelectronic properties of these materials. By understanding the reaction mechanisms and rates, it is possible to fine-tune the composition and morphology of perovskites, leading to improved device performance. Additionally, studying halide exchange kinetics can provide insights into the degradation mechanisms of perovskite materials, enabling the development of strategies to enhance their long-term stability.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100807"},"PeriodicalIF":3.8,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds","authors":"Neenu Saini ,&nbsp;Ruby Jindal ,&nbsp;Archana Tripathi ,&nbsp;Harleen Kaur ,&nbsp;Raminder Kaur","doi":"10.1016/j.chphi.2024.100804","DOIUrl":"10.1016/j.chphi.2024.100804","url":null,"abstract":"<div><div>The analysis of Raman and Infrared (IR) phonons in monolayered tetragonal Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds, which exhibit <span><math><msubsup><mi>D</mi><mrow><mn>17</mn></mrow><mrow><mn>4</mn><mi>h</mi></mrow></msubsup></math></span> symmetry and belong to the I4/mmm phase of space group 139 with <em>Z</em> = 2, has been conducted using normal coordinates. The Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds are the first members of the Ruddlesden-Popper (RP) series denoted as Ca_n+1TO_3n+1 (<em>T</em> = Si, Ti, Mn, Ge) with <em>n</em> = 1. Nine Short-Range Force Constants (SRFC) have been included in theoretical calculations to analyze the optical phonons of Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds within the I4/mmm phase. The assignments of optical vibrational modes in Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds have been determined using Wilson's GF-Matrix Method and cross-referenced with data obtained from similar structural characteristics. The analysis also involved studying how the exchange of cation-T (<em>T</em> = Si, Ti, Mn, Ge) impacts the lattice dynamics of the isostructural compounds Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) in the context of monolayered tetragonal structures. In this analysis, a comparison has been made between the vibrational modes at the Zone Center, the force constants, and bond lengths to assess the influence of the cation exchange. The frequencies predominantly influenced by the T-atoms (<em>T</em> = Si, Ti, Mn, Ge) exhibit distinctive characteristics that vary with atomic number, underscoring the profound impact of T-atoms (<em>T</em> = Si, Ti, Mn, Ge) size on vibrational properties of Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds. The analysis of force constant variations between Ca₂TO₄ (<em>T</em> = Si, Ge) and Ca₂TO₄ (<em>T</em> = Ti, Mn) revealed differences attributed to the distinctive orbital setups of the T-atoms. Furthermore, for each normal mode in the Ruddlesden-Popper phase Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge), the examination of Potential Energy Distribution (PED) sheds light on the significant impact exerted by Short-Range Force Constants on the calculated vibrational modes, providing a deeper understanding of their behavior and interactions.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100804"},"PeriodicalIF":3.8,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer","authors":"Mokshi Sharma ,&nbsp;Princy Jarngal ,&nbsp;Nayan Prakash ,&nbsp;Dhiksha Sharma ,&nbsp;Subrata Banik ,&nbsp;Tapta Kanchan Roy","doi":"10.1016/j.chphi.2024.100802","DOIUrl":"10.1016/j.chphi.2024.100802","url":null,"abstract":"<div><div>A comprehensive theoretical study to understand the changes in the electronic structures and their effects on promoter modes for double proton transfer reaction in bare and substituted formic acid dimer (FAD) is presented. In FAD, the dimer-stretch acts as a promoter mode which modulates the effective barrier to proton transfer reactions. Motivated by the fact that the modifications in the electron densities of the system significantly affect the proton transfer process and reaction barrier, the topology of the reactions is investigated by perturbing the electronic environment by substituting the terminal hydrogens attached to the carbon atoms of FAD with electron-donating (ed-) and withdrawing (ew-) groups. The variations in the electronic structure along the intrinsic reaction coordinate (IRC) are examined and compared for three systems: FAD, ed-FAD, and ew-FAD. Quantum mechanical calculations using the B3LYP and MP2 methods were performed to investigate structural features, charge distribution, and natural bond orbital (NBO) analysis, to comprehend the essential electronic distributional changes throughout the reaction. Additionally, reaction force analysis was conducted to gain insights into the electronic activities occurring along the reaction pathway. Among the three systems studied, ed-FAD exhibits the lowest activation energy for the double proton transfer reaction, followed by FAD and ew-FAD, accompanied by several distinct characteristic changes in their electronic and vibrational structures. Substitutions modulated the extent of electron delocalization from the acceptor lone pair to the antibonding orbital of the covalent bond between donor and hydrogen atoms. Reaction force analysis also revealed that reaction work (W) associated with the activation energy is much lower for ed-FAD compared to FAD and ew-FAD.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100802"},"PeriodicalIF":3.8,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}