超极化率
自然键轨道
分子轨道
偶极子
化学
密度泛函理论
戒指(化学)
计算化学
杰纳斯
分子
结晶学
化学物理
分子物理学
物理化学
材料科学
纳米技术
有机化学
极化率
作者
Areeg Sajjad,Sehrish Sarfaraz,Annum Ahsan,Imene Bayach,M.H.S.A. Hamid,Nadeem S. Sheikh,Khurshid Ayub
出处
期刊:ACS omega
[American Chemical Society]
日期:2023-11-21
卷期号:8 (48): 45589-45598
被引量:5
标识
DOI:10.1021/acsomega.3c05791
摘要
Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (F6C6H6), the three-ring Janus face compound (C13H10F12) has a larger surface, where superalkali metals can be doped quite easily. Herein, the nonlinear optical response of Janus molecule dodecafluorophenylene (DDFP)-based superalkalides has been explored. The stability of the newly designed complexes is evident in the negative interaction energy values (ranging from −42.17 to −60.91 kcal/mol). The superalkalide nature of the complexes is corroborated through natural bond orbital (NBO) analysis, which shows negative charges on M3. This feature is further confirmed through frontier molecular orbital (FMO) analyses showing the highest occupied molecular orbital (HOMO) density over superalkalis (M3). The analysis also reveals that the H–L gap is reduced from 9.57 eV (for bare DDFP) to 2.11 eV for doped systems by adsorption of dopants on the DDFP surface. Moreover, the NLO response of the studied complexes is evaluated via static hyperpolarizabilities. The maximum value of first hyperpolarizability (βo) among all of the designed compounds is for K3-DDFP-K3 (7.80 × 104 au) at M06-2X/6-31+G(d,p) level of theory. The βo is also rationalized through a two-level model. Furthermore, for βvec, the projection of hyperpolarizability on the dipole moment is calculated. The comparable results of βvec and βo indicate that the charge transfer in the complexes is parallel to the molecular dipole moments. These compounds, besides providing a new entry into excess-electron compounds, will also pave the way for the design and synthesis of further novel NLO materials.
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