Abstract Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethio... more Abstract Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethione were theoretically studied where R = propyl, butyl, hexyl, phenyl and the properties are compared to the proposed structures of [C70, C80, C82] under the same conditions. The research used the density functional theory with the hybrid functional B3LYP and basis set 6-31+G(d), to analyze charge transfers, electronic properties and structural modifications. We conclude that the functionalization increases the dipole moment of the complexes allowing higher solubility in polar solvents and increases the stability of the formed structures.
Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carri... more Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. Structurally, no significant changes were observed in both nanotubes throughout the encapsulation process. For the BNZ@BNNT complex, it was possible to notice short interactions, at 0.215 nm, between the hydrogen atoms of the BNZ and the nitrogen atoms of the BNNT. The binding energy reveals that both nanotubes are capable of encapsulating BNZ in an aqueous medium, with values of �71.79 and �62.68 kcal/mol for the BNZ@BNNT and BNZ@CNT complexes. The enthalpy of solvation indicates that the complexes are soluble in water with values of �32.35 and �28.76 kcal mol�1 for the BNZ@BNNT and BNZ@CNT complexes. Regarding chemical stability, Eg and ? show that BNZ@BNNT has greater stability (Eg/? of 3.35/1.68 eV) than BNZ@CNT (0.16/0.08 eV). Overall, our results demonstrate that BNNT is a better candidate to be...
COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since e... more COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since early 2020. Both theoretical and experimental efforts are being made to find an effective treatment to suppress the virus, constituting the forefront of current global safety concerns and a significant burden on global economies. The development of innovative materials able to prevent the transmission, spread, and entry of COVID-19 pathogens into the human body is currently in the spotlight. The synthesis of these materials is, therefore, gaining momentum, as methods providing nontoxic and environmentally friendly procedures are in high demand. Here, a highly virucidal material constructed from SiO2-Ag composite immobilized in a polymeric matrix (ethyl vinyl acetate) is presented. The experimental results indicated that the as-fabricated samples exhibited high antibacterial activity towards Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) as well as towards SARS-CoV-2. Bas...
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Abstract Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethio... more Abstract Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethione were theoretically studied where R = propyl, butyl, hexyl, phenyl and the properties are compared to the proposed structures of [C70, C80, C82] under the same conditions. The research used the density functional theory with the hybrid functional B3LYP and basis set 6-31+G(d), to analyze charge transfers, electronic properties and structural modifications. We conclude that the functionalization increases the dipole moment of the complexes allowing higher solubility in polar solvents and increases the stability of the formed structures.
Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carri... more Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. Structurally, no significant changes were observed in both nanotubes throughout the encapsulation process. For the BNZ@BNNT complex, it was possible to notice short interactions, at 0.215 nm, between the hydrogen atoms of the BNZ and the nitrogen atoms of the BNNT. The binding energy reveals that both nanotubes are capable of encapsulating BNZ in an aqueous medium, with values of �71.79 and �62.68 kcal/mol for the BNZ@BNNT and BNZ@CNT complexes. The enthalpy of solvation indicates that the complexes are soluble in water with values of �32.35 and �28.76 kcal mol�1 for the BNZ@BNNT and BNZ@CNT complexes. Regarding chemical stability, Eg and ? show that BNZ@BNNT has greater stability (Eg/? of 3.35/1.68 eV) than BNZ@CNT (0.16/0.08 eV). Overall, our results demonstrate that BNNT is a better candidate to be...
COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since e... more COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since early 2020. Both theoretical and experimental efforts are being made to find an effective treatment to suppress the virus, constituting the forefront of current global safety concerns and a significant burden on global economies. The development of innovative materials able to prevent the transmission, spread, and entry of COVID-19 pathogens into the human body is currently in the spotlight. The synthesis of these materials is, therefore, gaining momentum, as methods providing nontoxic and environmentally friendly procedures are in high demand. Here, a highly virucidal material constructed from SiO2-Ag composite immobilized in a polymeric matrix (ethyl vinyl acetate) is presented. The experimental results indicated that the as-fabricated samples exhibited high antibacterial activity towards Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) as well as towards SARS-CoV-2. Bas...
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
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