A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol
Abstract:Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational w a v e n u m b e r s f o r 1 -[ ( E ) -{ [ 4 -( m o r p h o l i n -4 -yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) moleculewere performed by using B3LYP and B3PW91 functionals for the exchange-correlation energy with the 6-311++G(d,p) basis set. The detailed assignments of vibrational wavenumbers were carried out on the basis of potential energy distribution (PED) analysis. Nonlinear optical (NLO) b… Show more
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