Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
Odette 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 Albert Carmo Braga, Mariano Pertino
Abstract
) 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.