%0 Journal Article
%T First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations
%J Physical Chemistry Research
%I Iranian Chemical Society
%Z 2322-5521
%A Yousefizadeh, Maryam
%A Shakerzadeh, Ehsan
%A Bamdad, Mehrdad
%D 2020
%\ 09/01/2020
%V 8
%N 3
%P 529-542
%! First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations
%K Carborane
%K Nonlinear optical (NLO)
%K First hyperpolarizability
%K DFT calculations
%R 10.22036/pcr.2020.224934.1749
%X Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were employed to investigate the electronic and nonlinear optical properties of some substituted C2Bn −2Hn (n = 14 −17) carboranes. Li, Na, K, F, Cl, Br are used as substituents. The carboranes substituted with alkali metal show considerably large first hyperpolarizability values than those of un-substituted ones. NLO response of the halogen-substituted systems is slightly enhanced. The well-known two-level model theory is investigated through TD-DFT approach to understand the origin of NLO response. This study indicates that alkali-metal substituted carboranes may be appropriate for nonlinear optical (NLO) applications.
%U https://www.physchemres.org/article_107968_dba8b778f12367690bf80352552abb10.pdf