Spectroscopic and theoretical calculation studies are two important tools to determine a molecule’s structure. Density Functional Theory (DFT) is a quantum mechanical theory used in Physics and Chemistry to investigate the electronic structure (mainly in the ground state) and is sometimes used to calculate a molecule's various thermodynamic properties. With this theory, the property of many-electron systems can be determined by using functional i.e. function of another function (electron density). At present, DFT is the most popular and versatile tool available in computational Physics and Chemistry to analyze the structural arrangements of various organic, and inorganic molecules as well as nanoparticles. Ionic liquids have attracted interest due to their multidisciplinary applications. Research activity on ionic liquids (ILs) has witnessed steady growth in the past 20 years. Research on nanoparticles (NPs) has been of great interest over the past two decades in the field of biomedical, chemical, and material sciences, and engineering. The growing application of NPs is mainly due to the interesting and unique properties of nanolevel as compared to the bulk composition.
Synthesis of different nanoparticles in ILs or using different procedures and strategies will be of great interest. Its electronic as well as structural investigation done using experimental and DFT calculation should be encouraged. Various thermodynamic properties calculations, UV -visible spectroscopy, IR, and Raman spectroscopy should be explained well. The reaction Mechanism of degradation of several organic pollutants and its photochemical reaction study will be of great interest. Experimental as well as theoretical studies of newly synthesized nanoparticles in ILs, its structural analysis using DFT is very much valuable nowadays. So we must focus on experimental and theoretical studies in this field.
Scope and information for Authors
• Synthesis of various nanoparticles in ILs or any green solvent
• Electronic structure investigation
• UV visible spectroscopy
• IR and Raman spectroscopy
• Reaction Mechanism
• Photochemical degradation study of organic pollutants
Keywords:
Density Functional Theory, Spectroscopy, Synthesis, Nanoparticles, green solvents, ionic liquids
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
Spectroscopic and theoretical calculation studies are two important tools to determine a molecule’s structure. Density Functional Theory (DFT) is a quantum mechanical theory used in Physics and Chemistry to investigate the electronic structure (mainly in the ground state) and is sometimes used to calculate a molecule's various thermodynamic properties. With this theory, the property of many-electron systems can be determined by using functional i.e. function of another function (electron density). At present, DFT is the most popular and versatile tool available in computational Physics and Chemistry to analyze the structural arrangements of various organic, and inorganic molecules as well as nanoparticles. Ionic liquids have attracted interest due to their multidisciplinary applications. Research activity on ionic liquids (ILs) has witnessed steady growth in the past 20 years. Research on nanoparticles (NPs) has been of great interest over the past two decades in the field of biomedical, chemical, and material sciences, and engineering. The growing application of NPs is mainly due to the interesting and unique properties of nanolevel as compared to the bulk composition.
Synthesis of different nanoparticles in ILs or using different procedures and strategies will be of great interest. Its electronic as well as structural investigation done using experimental and DFT calculation should be encouraged. Various thermodynamic properties calculations, UV -visible spectroscopy, IR, and Raman spectroscopy should be explained well. The reaction Mechanism of degradation of several organic pollutants and its photochemical reaction study will be of great interest. Experimental as well as theoretical studies of newly synthesized nanoparticles in ILs, its structural analysis using DFT is very much valuable nowadays. So we must focus on experimental and theoretical studies in this field.
Scope and information for Authors
• Synthesis of various nanoparticles in ILs or any green solvent
• Electronic structure investigation
• UV visible spectroscopy
• IR and Raman spectroscopy
• Reaction Mechanism
• Photochemical degradation study of organic pollutants
Keywords:
Density Functional Theory, Spectroscopy, Synthesis, Nanoparticles, green solvents, ionic liquids
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.