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

Understanding the second and third order nonlinear optical responses of M@b66/64Al12N12: a comprehensive DFT and TD-DFT study

“…75 An opposite trend can be noticed for Ti@b 64 Al 12 N 12 , where the g(À2o; o, o, 0) values are 7329 Â 105 (l = 1906) 4 28 Â 105 (l = 1341 nm) 4 20 Â 105 (l = 1064 nm); a similar enhanced response with increasing wavelength was observed by Naveen et al in the study of transition metal doped C 6 O 6 Li 6 . 76 On the other hand, we observed that Sc@b 66 exhibits the highest ESHG value at 1341 and 1064 nm (320 771 Â 105 and 1553 Â 105 a.u., respectively), which is 137 000 and 464 times larger than the value in the static regime. This suggests a noteworthy correlation between the resonance energy and the second-third hyperpolarizability.…”

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes

“…Moreover, these thermochromic compounds' nonlinear optical (NLO) properties of open and closed isomers were calculated at the ωB97XD/6-311+G(d, p) method. ωB97XD is a long-range corrected functional method and is best for calculating NLO properties [37][38][39][40]. Linear optical property polarizability (α o ) and nonlinear optical properties (static first hyperpolarizability (β o ), frequency-dependent first, second hyperpolarizability and reflective index were calculated at the above-mentioned level of theory.…”

Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach

“…In this study we choose C6O6Li6 as a highly selective sensor against volatile organic compounds (VOCs). C6O6Li6 is a porous 2D material [23] with planner, and star like geometry [24]. However, C6O6Li6 has not been used as a sensor previously.…”