Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material
Aysha Fatima, Arif Ali, Sadiya Shabbir, Maha Khan, Mohd Mehkoom, S. M. Afzal, Musheer Ahmad, Khaled Althubeiti, Nazia Siddiqui, Meenakshi Singh, Saleem Javed
Topics & Concepts
HyperpolarizabilityChemistryDensity functional theoryIsophthalic acidNatural bond orbitalMonoclinic crystal systemHOMO/LUMOMolecular orbitalCrystallographyCrystal structureSingle crystalMoleculeComputational chemistryPolarizabilityOrganic chemistryTerephthalic acidPolyesterNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesSynthesis and biological activity