Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials
Shafiq urRehman, Saliha Fatima, Shabbir Muhammad, Shamsa Bibi, Khurram Shahzad Munawar, Abdullah G. Al‐Sehemi, Aijaz Rasool Chaudhry, Muhammad Adnan
Topics & Concepts
Density functional theoryPolarizabilityMolecular orbitalIntramolecular forceHeteroatomTime-dependent density functional theoryComputational chemistryChemistryHybrid functionalMaterials scienceMoleculeStereochemistryOrganic chemistryAlkylNonlinear Optical Materials ResearchSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and Applications