dc.contributor.author | Jouypazadeh, Hamidreza | |
dc.contributor.author | Arshadi, S. | |
dc.contributor.author | Cespedes Panduro, B. | |
dc.contributor.author | Kumar, A. | |
dc.contributor.author | Habibzadeh, S. | |
dc.contributor.author | Ahmadi, S. | |
dc.contributor.author | Vessally, E. | |
dc.date.accessioned | 2023-10-23T19:38:30Z | |
dc.date.available | 2023-10-23T19:38:30Z | |
dc.date.issued | 2023-05-03 | |
dc.identifier.citation | Jouypazadeh, H., Arshadi, S., Cespedes, B., Kumar, A., Habibzadeh, S., Ahmadi, S., &Vessally, E. (2023). Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study. Journal of Molecular Graphics and Modelling, 122. https://doi.org/10.1016/j.jmgm.2023.108481 | es_PE |
dc.identifier.other | . | es_PE |
dc.identifier.uri | https://hdl.handle.net/11537/34718 | |
dc.description | El texto completo de este trabajo no está disponible en el Repositorio Institucional UPN por restricciones editoriales donde ha sido publicado. | |
dc.description.abstract | In the present work, the structure and electronic properties of Ti-, Cr-, Fe-, Ni-, Zn-, and Cu-inserted in porphyrin-reduced C70 fullerenes (TM-PIC70Fs) and their interactions with the ethenone were studied using DFT, NBO, and TD-DFT at CAM-B3LYP/6-31G(d) level of theory. 2.89–3.83 and 4.02–4.56 eV were obtained for the HOMO-LUMO gap energies and work functions of TM-PIC70Fs, respectively, compared with 3.76 and 4.54 eV for PIC70F. Among considered TM-PIC70Fs, the adsorption of the ethenone on Ti-PIC70F appreciably changed the HOMO-LUMO energy gap and work function. Consequently, Ti-PIC70F may be used as the ethenone's electronic conductivity and work function types sensor. According to calculated UV–visible spectra, the ethenone adsorption may change the color of Fe- and Ti-PIC70Fs. Therefore, they can be used as color-changing sensors of ethenone. In addition, Ti-, Cr-, Fe-, and Zn-PIC70Fs can be employed as suitable adsorbents of ethenone. Among proper sensors and adsorbents of ethenone, Cr-, Fe-, and Zn-PIC70Fs may be recovered and reused. | es_PE |
dc.format | application/pdf | es_PE |
dc.language.iso | spa | es_PE |
dc.publisher | Elsevier Inc. | es_PE |
dc.rights | info:eu-repo/semantics/closedAccess | es_PE |
dc.source | Universidad Privada del Norte | es_PE |
dc.source | Repositorio Institucional - UPN | es_PE |
dc.subject | Electronic properties | es_PE |
dc.subject | Fullerenes | es_PE |
dc.subject | Porphyrins | es_PE |
dc.subject | Work function | es_PE |
dc.title | Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study | es_PE |
dc.type | info:eu-repo/semantics/article | es_PE |
dc.publisher.country | PE | es_PE |
dc.identifier.journal | Journal of Molecular Graphics and Modelling | es_PE |
dc.description.peer-review | Artículo científico | es_PE |
dc.subject.ocde | https://purl.org/pe-repo/ocde/ford#3.01.00 | es_PE |
dc.description.sede | Sede virtual | |
dc.identifier.doi | https://doi.org/10.1016/j.jmgm.2023.108481 | |