Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

Autor(es):Mostrar menos -

Concepcion, Odette ^[1] ; Ali, Akbar ^[2] ; Khalid, Muhammad ^[3] ; de la Torre, Alexander F. ^[1] ; Khan, Muhammad Usman ^[4] ; Raza, Abdul Rauf ^[5] ; Kamal, Ghulam Mustafa ^[3] ; Rehman, Muhammad Fayyaz Ur ^[5] ; Alam, Mohammed Mujahid ^[6] ; Imran, Muhammad ^[6] ; Carmo Braga, Ataualpa Albert ^[7] ; Pertino, Mariano W. ^[8]

Afiliação do(s) autor(es)

^[1] Univ Concepcion, Fac Ciencias Quim, Dept Quim Organ, Concepcion 4030000 - Chile

^[2] Govt Coll Univ Faisalabad, Dept Chem, Faisalabad 38000 - Pakistan

^[3] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan

^[4] Univ Okara, Dept Chem, Okara 56300 - Pakistan

^[5] Univ Sargodha, Dept Chem, Sargodha 40100 - Pakistan

^[6] King Khalid Univ, Fac Sci, Dept Chem, Abha 61413 - Saudi Arabia

^[7] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-05508000 Sao Paulo - Brazil

^[8] Univ Talca, Inst Nat Resources Chem, Talca Pc 3462227 - Chile

• Tipo de documento: Artigo Científico
• Fonte: ACS OMEGA; v. 6, n. 40, p. 26016-26025, OCT 12 2021.
• Citações Web of Science: 0

Resumo

Compounds having nonlinear optical (NLO) characteristics have been proved to have a significant role in many academic and industrial areas; particularly, their leading role in surface interfaces, solid physics, materials, medicine, chemical dynamics, nuclear science, and biophysics is worth mentioning. In the present study, novel peptoids (1-4) were prepared in good yields via Ugi four-component reaction (Ugi-4CR). In addition to synthetic studies, computational calculations were executed to estimate the molecular electrostatic potential, natural bond orbital (NBO), frontier molecular orbital analysis, and NLO properties. The NBO analysis confirmed the stability of studied systems owing to containing intramolecular hydrogen bonding and hyperconjugative interactions. NLO analysis showed that investigated molecules hold noteworthy NLO response as compared to standard compounds that show potential for technology-related applications. (AU)

• Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
• Beneficiário: Ataualpa Albert Carmo Braga
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos
• Beneficiário: Carlos Roque Duarte Correia
• Modalidade de apoio: Auxílio à Pesquisa - Temático