{"title":"Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach","authors":"","doi":"10.1007/s10910-023-01569-2","DOIUrl":null,"url":null,"abstract":"<h3>Abstract</h3> <p>In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X<sub>3</sub>O<sub>4</sub> (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and frequency computation of these clusters are carried out using the functional B3LYP/LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 and 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn<sub>3</sub>O<sub>4</sub> has the maximum stability whereas Fe<sub>3</sub>O<sub>4</sub> is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe<sub>3</sub>O<sub>4</sub> to Zn<sub>3</sub>O<sub>4</sub> to Ti<sub>3</sub>O<sub>4</sub>. Analyses are conducted for the optical characteristics of X<sub>3</sub>O<sub>4</sub> nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn<sub>3</sub>O<sub>4</sub> to Fe<sub>3</sub>O<sub>4</sub> via Ti<sub>3</sub>O<sub>4</sub>. The estimated bond length, HOMO–LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X<sub>3</sub>O<sub>4</sub> nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10910-023-01569-2","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X3O4 (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and frequency computation of these clusters are carried out using the functional B3LYP/LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 and 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn3O4 has the maximum stability whereas Fe3O4 is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe3O4 to Zn3O4 to Ti3O4. Analyses are conducted for the optical characteristics of X3O4 nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn3O4 to Fe3O4 via Ti3O4. The estimated bond length, HOMO–LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X3O4 nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.
期刊介绍：
The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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