Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

Abstract

Static and dynamic hyperpolarizabilities of transition metals doped C6O6Li6 (TM@C6O6Li6, TM = Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear optical response. Interaction energies (Eint) of all TM@C6O6Li6 reveal that these complexes are thermodynamically stable. The highest interaction energy value is noticed for Sc@C6O6Li6 complex (−67.65 kcal mol−1). After doping of transition metals on C6O6Li6, HOMO-LUMO energy gap of respective complexes is significantly reduced and lies in the range of 1.50–2.08 eV, which notified the conducting behavior of complexes. The natural bond orbital charge (NBO) and molecular orbitals densities analyses are used to estimate the charge transfer in complexes and electronic densities of orbitals, respectively. UV-Vis analysis reflects that these complexes can be used in deep ultra-violet laser devices due to their transparency below 200 nm. NLO response is studied at both static and selected dynamic frequencies (532 nm and 1064 nm). The highest static first order hyperpolarizability value (βo = 2.05 ×104 au), third order hyperpolarizability (γtot = 1.99 ×107 au) with higher refractive index (n2 = 1.86 ×10−6 au) are observed for Cr@C6O6Li6 complex. The nonlinear optical properties including dc-Kerr effect and second harmonic generation effects are further enhanced at dynamic frequencies and their values are increased up to 1.26 × 1012 au. These results illustrate the use of these organometallics in optical technologies for achieving better dc-Kerr effect and second harmonic generation effects.