Please use this identifier to cite or link to this item: https://repositorio.ifgoiano.edu.br/handle/prefix/2981
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dc.contributor.advisor1Silveira, Rafael Gomes-
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/7946573339859677pt_BR
dc.contributor.referee1Silva, Ilmo Correia-
dc.contributor.referee1Latteshttp://lattes.cnpq.br/1985204444342972pt_BR
dc.contributor.referee2Neto, João Honorato de Araújo-
dc.contributor.referee2Latteshttp://lattes.cnpq.br/3415730412834731pt_BR
dc.creatorMarques, Vitor Barbosa-
dc.creator.Latteshttp://lattes.cnpq.br/9102656214013376pt_BR
dc.date.accessioned2022-11-14T19:37:05Z-
dc.date.available2025-05-05-
dc.date.available2022-11-14T19:37:05Z-
dc.date.issued2022-01-20-
dc.identifier.urihttps://repositorio.ifgoiano.edu.br/handle/prefix/2981-
dc.description.abstractThis paper present the theoretical study of the structural and electronic properties of the drug Adapalene. The study uses the DFT method with functional M06-2x and basis set ” 6-311G(2d,2p). The structure was optimized, the vibrational spectrum in the theoretical infrared region presents two main bands located at 1313 cm-1 which was attributed to the folding in the plane of the OH group of the carbonyl and CH of the adamantane ring and at 1874 cm-1 attributed to the stretching of the carbonyl CO group. The HOMO and LUMO frontier orbitals were calculated with energies of -0.264410 and -0.043470 hartree and the gap obtained was 143.9 Kcal/mol. The absorption spectrum in the UV-vis region showed four main bands at 170, 207, 237 and 282 nm.pt_BR
dc.description.resumoEste trabalho apresenta o estudo teórico das propriedades estruturais e eletrônicas do fármaco Adapaleno. O estudo utiliza o método DFT utilizando o funcional M06-2x e “basis set” 6-311G(2d,2p). A estrutura foi otimizada, o espectro vibracional na região do infravermelho teórico apresenta duas bandas principais localizadas em 1313 cm-1 que foi atribuída aos dobramentos no plano do grupo O-H da carbonila e CH do anel adamantano e em 1874 cm-1 atribuída ao estiramento do grupo CO da carbonila. Os orbitais de fronteira HOMO e LUMO foram calculados com energias de -0,264410 e -0,043470 hartree e o gap obtido foi de 143.9 Kcal/mol. O espectro de absorção na região do UV-vis apresentou quatro bandas principais em 170, 207, 237 e 282 nm.pt_BR
dc.description.provenanceSubmitted by Vitor Barbosa Marques (vitor.marques@estudante.ifgoiano.edu.br) on 2022-11-13T12:19:22Z No. of bitstreams: 1 TCC-Artigo-cientfico - Vitor Marques(1).PDF: 1041995 bytes, checksum: 2764754b45bd6dee40775c86e8847ab2 (MD5)en
dc.description.provenanceApproved for entry into archive by Johnathan Diniz (johnathan.diniz@ifgoiano.edu.br) on 2022-11-14T19:34:30Z (GMT) No. of bitstreams: 1 TCC-Artigo-cientfico - Vitor Marques(1).PDF: 1041995 bytes, checksum: 2764754b45bd6dee40775c86e8847ab2 (MD5)en
dc.description.provenanceMade available in DSpace on 2022-11-14T19:37:05Z (GMT). No. of bitstreams: 1 TCC-Artigo-cientfico - Vitor Marques(1).PDF: 1041995 bytes, checksum: 2764754b45bd6dee40775c86e8847ab2 (MD5) Previous issue date: 2022-01-20en
dc.languageporpt_BR
dc.publisherInstituto Federal Goianopt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentCampus Cerespt_BR
dc.publisher.initialsIF Goianopt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectAdapalenopt_BR
dc.subjectIV teóricopt_BR
dc.subjectDFTpt_BR
dc.subjectHomo/Lumopt_BR
dc.subject.cnpqCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA::QUIMICA INORGANICA::DETERMINACAO DE ESTRUTURA DE COMPOSTOS INORGANICOSpt_BR
dc.subject.cnpqCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICApt_BR
dc.titleESTUDO TEÓRICO POR DFT DAS PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO FÁRMACO ADAPALENOpt_BR
dc.title.alternativeTHEORETICAL STUDY BY DFT OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ADAPALENE DRUGpt_BR
dc.typeTrabalho de Conclusão de Cursopt_BR
Appears in Collections:Licenciatura em Química

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