Experimental and theoretical studies on new 7-(3,6-di-tert-butyl-9H-carbazol-9-yl)-10-alkyl-10H-phenothiazine-3-carbaldehydes

Abstract Synthesis of fused heterocyclic aldehydes with carbazole (CZ) structural motif linked at C-7 position on phenothiazines (PTZ), 7-(3,6-di- tert -butyl-9 H -carbazol-9-yl)-10-butyl-10 H -phenothiazine-3-carbaldehyde (1) and 7-(3,6-di- tert -butyl-9 H -carbazol-9-yl)-10-hexyl-10 H -phenothiazine-3-carbaldehyde (2) has been accomplished and are characterized through experimental and computational techniques. The optimized structure with their bonding aspects and vibrational frequencies of the same have been examined utilizing DFT-B3LYP technique with a basis set 6-311++G(d,p). In the optimized structures of 1 and 2 , the bond lengths and bond angles are in accord with their corresponding reported analogous. The vibrational frequencies resulted from experimental as well as theoretical are in well accord with each other. Further, the results of polarizabilities, first order hyperpolarizabilities and dipole moment of 1 and 2 imply that these could be utilized for the preparation of NLO crystals which might generate second order harmonic waves.