Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Potla K, Nuthalapati P, Mohan J, Osório F, Valverde C, Vankayalapati S, Adimule S, Armaković S, Armaković S, Mary Y. Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics. ACS Omega 2024, 9: 7424-7438. PMID: 38405509, PMCID: PMC10882687, DOI: 10.1021/acsomega.3c04380.Peer-Reviewed Original ResearchNonlinear optical propertiesReactivity descriptorsDocking studiesMolecular dynamicsThird-order nonlinear opticsLocal reactivity propertiesPeriodic DFT calculationsOptical propertiesNonlinear optical materialsMolecular docking studiesX-ray diffractionThird-order nonlinear susceptibilityNonlinear susceptibilityDFT calculationsFourier transform infraredNuclear magnetic resonance techniquesNoncovalent interactionsWater moleculesSpectroscopic characterizationReactivity parametersCrystal structureMD simulationsStructural characterizationOptical materialsThermal analysis