Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response
Muhammad Adeel, Muhammad Khalid, Malik Aman Ullah, Shabbir Muhammad, Muhammad Usman Khan, Muhammad Nawaz Tahir, Ilham Khan, Muhammad Adnan Asghar, Khawar Shahzad Mughal
Abstract
esu) as calculated at same M06/6-311G* levels of theory. Time-dependent density functional theory (TD-DFT) calculations are performed for electronic excitation energies and their oscillator strengths. The studies of frontier molecular orbitals (FMO) analysis, total and partial density of states (DOS) were performed to investigate the intramolecular charge transfer (ICT) process in the entitled compounds.
Topics & Concepts
PolarizabilityTerphenylDensity functional theoryMoleculeStackingSupramolecular chemistryComputational chemistryThird orderIntermolecular forceChemistryCrystallographyHyperpolarizabilityOrder (exchange)Physical chemistryMaterials scienceOrganic chemistryPhilosophyEconomicsFinanceTheologyNonlinear Optical Materials ResearchStructural and Chemical Analysis of Organic and Inorganic CompoundsChemical synthesis and pharmacological studies