Experimental and computational studies on zwitterionic (E)-1-((4-phenoxyphenyliminio)methyl)naphthalen-2-olate

► The compound was characterized by IR, UV-Vis and X-ray crystallography. ► Molecular geometry was determined by DFT method. ► The total energy of the compound decreases with increasing polarity of the solvent. ► The compound is a good candidate of nonlinear optical material.