Crystal structure, vibrational spectra and non-linear optical properties of diethylenetriammonium hexabromobismuthate: C4H16N3BiBr6

被引：50

作者：

Dammak, Hajer ^{[1
]}

Feki, Habib ^{[1
]}

Boughzala, Habib ^{[2
]}

Abid, Younes ^{[1
]}

机构：

[1] Univ Sfax, LPA, Fac Sci, Sfax 3000, Tunisia

[2] Inst Preparatoire Etud Ingn Nabeul, Lab Mat & Cristallochim, Mrezga 800, Nabeul, Tunisia

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 137卷

关键词：

Organic-inorganic; Zero-dimensional quantum dots; Absorption; DFT; HYBRIDS; CATION; STATE;

D O I：

10.1016/j.saa.2014.08.150

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A new organic-inorganic material, diethylenetriammonium hexabromobismuthate (C4H16N3)BiBr6, was synthesized and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and optical absorption. The crystal lattice is composed of discrete [BiBr6] anions surrounded by diethylenetriammonium cations. The title compound crystallizes in the non-centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. Theoretical calculations were performed using density functional theory (DFT) at B3LYP/LanL2DZ level of theory for studying the molecular structure, vibrational spectra and non-linear optical (NLO) properties of the investigated molecule in the ground state. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The results also show that the title compound might have important NLO behavior and can be a potential new nonlinear optical (NLO) material of interest. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：1235 / 1243

页数：9

共 34 条

[1] Structure and phase transitions in guanidinium halogenobismuthates(III) [J].