Nonlinear optical properties of pyrene-based chalcone: (E)-1-(4' -bromo-[1,1' -biphenyl]-4-yl)-3-(pyren-1-yl)prop-2-en-1-one, a structure-activity study

被引：21

作者：

Alsaee, Saleh K. ^{[1
,3
]}

Abu Bakar, Mohamad Aizat ^{[2
]}

Zainuri, Dian Alwani ^{[1
]}

Anizaim, Ainizatul Husna ^{[1
]}

Zaini, Muhamad Fikri ^{[1
,4
]}

Rosli, Mohd Mustaqim ^{[1
]}

Abdullah, Mundzir ^{[2
]}

Arshad, Suhana ^{[1
]}

Razak, Ibrahim Abdul ^{[1
]}

机构：

[1] Univ Sains Malaysia, Sch Phys, Usm Penang 11800, Malaysia

[2] Univ Sains Malaysia, Inst Nano Optoelect Res & Technol, Usm Penang 11800, Malaysia

[3] Hadhramout Univ, Fac Sci, Phys Dept, Al Mukalla 50512, Hadhramout, Yemen

[4] Univ Kebangsaan Malaysia, Pusat Genius Pintar Negara, Bangi 43600, Selangor, Malaysia

来源：

OPTICAL MATERIALS | 2022年 / 128卷

关键词：

Crystal structure; Density functional theory DFT; Hirshfeld surfaces; Chalcone; Pyrene; NLO properties; HIRSHFELD SURFACE-ANALYSIS; PI-A TYPE; CRYSTAL-STRUCTURE; MOLECULAR-STRUCTURE; 3RD-ORDER; DERIVATIVES; DFT; NBO; PROP-2-EN-1-ONE; ABSORPTION;

D O I：

10.1016/j.optmat.2022.112314

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The presence of C-H...O and pi ... pi stacking, which form a head to tail and face to face arrangement chain along the b-axis, was shown by single crystal analysis. The small dihedral angle between the pyrene and bromobiphenyl rings increases the overall molecule's conjugation, and the low dihedral angles between the enone group (acceptor) and both pyrene and bromo-biphenyl moieties (donors) show the molecule's high ICT characteristic. Theoretical studies were conducted utilising density functional theory (DFT) at the B3LYP,6-311++G (d,p) basis set. ICT transfer from pyrene and bromo biphenyl moieties to carboxyl group was observed using HOMO-LUMO diagrams and Hirshfeld surfaces analysis, generating a D-pi-A-pi-D type push-pull system. Z-scan open and closed aperture plots were used to obtain nonlinear optical characteristics of BBPP. The self-defocusing reaction is visible in the Z-scan results, which indicate a negative nonlinear refractive index. The optical limiting behavior of the crystal is also promising. The titled crystal is a promising material for NLO devices based on the NLO characteristics of BBPP.

引用

页数：13

共 79 条

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