Growth, molecular structure and characterization of L-Isoleucinium hydrogen maleate hemihydrate (LIM) NLO single crystal by density function theory

Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

“…Another similar study was undertaken by Sun et al [ 37 ], with Cu, Ag, and Au metals doping on AM-C 6 H 6 F 6 . In these and many other studies based on C 6 H 6 F 6 and other related [ [38] , [39] , [40] , [41] , [42] ], material geometric optimization, thermodynamic stability, NBO charge densities, HOMO-LUMO orbitals, absorption studies, and static first hyperpolarizability are well-known parameters for investigating the leading applications of such materials in optoelectronic properties using DFT calculations [ 5 , 7 , [33] , [34] , [35] , [36] , 43 , 44 ].Other than the doped C 6 H 6 F 6 complexes, the reported energies of HOMO, LUMO and their energy gaps of isolated C 6 H 6 F 6 monomer are -11.19, -0.52 and 10.68 eV, respectively [ 6 ]. The UV–Vis absorption of isolated C 6 H 6 F 6 molecule take place at 127 nm [ 6 ] Herein, we report the design of alkalide by placing alkali metal (Li, Na and K) on both the faces of the dimer ( 2 ) and trimer ( 3 ) units of C 6 H 6 F 6 to find out the geometric stability, electronic behaviour and NLO properties of designed stacked Janus complexes within the framework of density functional theory (DFT) simulations.…”