Cargando…
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...
Autores principales: | , , , , , , , , , , , |
---|---|
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 |
_version_ | 1784583598295220224 |
---|---|
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. |
format | Online Article Text |
id | pubmed-8515372 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT concepcionodette facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT aliakbar facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT khalidmuhammad facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT fdelatorrealexander facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT khanmuhammadusman facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT razaabdulrauf facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT kamalghulammustafa facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT rehmanmuhammadfayyazur facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT alammohammedmujahid facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT imranmuhammad facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT bragaataualpaalbertcarmo facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration AT pertinomarianow facilesynthesisofdiverselyfunctionalizedpeptoidsspectroscopiccharacterizationanddftbasednonlinearopticalexploration |