Synthesis, crystal structure, vibrational spectra, optical properties of disubstituted benzyl triphenylphosphinium picrate: Experiment and DFT/TDDFT calculations
Jing Zhang, Ting Li, Jin-Ying Liang, Lusi Chen, Yuanyuan Zeng, Le-Min Yang, Jia-Rong Zhou, Chun‐Lin Ni
Topics & Concepts
PicrateChemistryMonoclinic crystal systemTime-dependent density functional theoryCASTEPCrystal (programming language)MoleculeCrystallographyRaman spectroscopyHOMO/LUMODensity functional theoryBand gapSingle crystalPhysical chemistryCrystal structureAnalytical Chemistry (journal)Computational chemistryOrganic chemistryIonOpticsPhysicsQuantum mechanicsProgramming languageComputer scienceCrystal structures of chemical compoundsNonlinear Optical Materials ResearchOrganometallic Compounds Synthesis and Characterization