Open AccessFacile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
Author(s) -
Omar Concepción,
Akbar Ali,
Muhammad Khalid,
Alexander F. de la Torre,
Muhammad Usman Khan,
Abdul Rauf Raza,
Ghulam Mustafa Kamal,
Muhammad Fayyaz ur Rehman,
Mohammed Mujahid Alam,
Muhammad Imran,
Ataualpa A. C. Braga,
Mariano Walter Pertino
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c02962
Subject(s) - natural bond orbital , intramolecular force , molecule , molecular orbital , hydrogen bond , computational chemistry , nonlinear optical , combinatorial chemistry , chemistry , characterization (materials science) , nanotechnology , materials science , chemical physics , density functional theory , nonlinear system , physics , organic chemistry , quantum mechanics
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.