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

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2020-09-01 DOI:10.22036/PCR.2020.224934.1749

Maryam Yousefizadeh, E. Shakerzadeh, M. Bamdad

引用次数: 0

Abstract

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.

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C2Bn-2H n- 1x的一阶非线性光学响应(n = 14-17)X = H, Li, Na, K, F, Cl, Br)碳硼烷:来自DFT和TD-DFT计算的启示

采用密度泛函理论(DFT)和时间依赖密度泛函理论(TD-DFT)计算了一些取代的cbn - 2Hn (n = 14−17)碳硼烷的电子和非线性光学性质。Li, Na, K, F, Cl, Br被用作取代基。碱金属取代的碳硼烷比未取代的碳硼烷表现出相当大的第一超极化率。卤素取代体系的NLO响应略有增强。通过TD-DFT方法研究了著名的两级模型理论，以理解NLO响应的起源。该研究表明，碱金属取代碳硼烷可能适用于非线性光学应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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