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

[Image: see text] 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...

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Autores principales: Concepcion, Odette, Ali, Akbar, Khalid, Muhammad, F. de la Torre, Alexander, Khan, Muhammad Usman, Raza, Abdul Rauf, Kamal, Ghulam Mustafa, Rehman, Muhammad Fayyaz ur, Alam, Mohammed Mujahid, Imran, Muhammad, Braga, Ataualpa Albert Carmo, Pertino, Mariano W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8515372/
https://www.ncbi.nlm.nih.gov/pubmed/34660963
http://dx.doi.org/10.1021/acsomega.1c02962
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author Concepcion, Odette
Ali, Akbar
Khalid, Muhammad
F. de la Torre, Alexander
Khan, Muhammad Usman
Raza, Abdul Rauf
Kamal, Ghulam Mustafa
Rehman, Muhammad Fayyaz ur
Alam, Mohammed Mujahid
Imran, Muhammad
Braga, Ataualpa Albert Carmo
Pertino, Mariano W.
author_facet Concepcion, Odette
Ali, Akbar
Khalid, Muhammad
F. de la Torre, Alexander
Khan, Muhammad Usman
Raza, Abdul Rauf
Kamal, Ghulam Mustafa
Rehman, Muhammad Fayyaz ur
Alam, Mohammed Mujahid
Imran, Muhammad
Braga, Ataualpa Albert Carmo
Pertino, Mariano W.
author_sort Concepcion, Odette
collection PubMed
description [Image: see text] 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.
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spelling pubmed-85153722021-10-15 Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration Concepcion, Odette Ali, Akbar Khalid, Muhammad F. de la Torre, Alexander Khan, Muhammad Usman Raza, Abdul Rauf Kamal, Ghulam Mustafa Rehman, Muhammad Fayyaz ur Alam, Mohammed Mujahid Imran, Muhammad Braga, Ataualpa Albert Carmo Pertino, Mariano W. ACS Omega [Image: see text] 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. American Chemical Society 2021-09-30 /pmc/articles/PMC8515372/ /pubmed/34660963 http://dx.doi.org/10.1021/acsomega.1c02962 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Concepcion, Odette
Ali, Akbar
Khalid, Muhammad
F. de la Torre, Alexander
Khan, Muhammad Usman
Raza, Abdul Rauf
Kamal, Ghulam Mustafa
Rehman, Muhammad Fayyaz ur
Alam, Mohammed Mujahid
Imran, Muhammad
Braga, Ataualpa Albert Carmo
Pertino, Mariano W.
Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title_full Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title_fullStr Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title_full_unstemmed Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title_short Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
title_sort facile synthesis of diversely functionalized peptoids, spectroscopic characterization, and dft-based nonlinear optical exploration
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8515372/
https://www.ncbi.nlm.nih.gov/pubmed/34660963
http://dx.doi.org/10.1021/acsomega.1c02962
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