三氯乙酸胍(GTCA)单晶生长、表征及化学计算- DFT法

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Bulletin of the Chemical Society of Ethiopia Pub Date : 2023-05-12 DOI:10.4314/bcse.v37i4.18

R. Sreedevi, A. S.I. Joy Sinthiya, T. Joselin Beaula, T. Balu, P. Murugakoothan

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引用次数: 0

摘要

摘要采用慢蒸发溶液生长技术，在混合溶剂中合成并生长了非线性光学活性三氯乙酸胍晶体。采用单晶x射线衍射(SXRD)和粉末x射线衍射(PXRD)对生长晶体进行了表征。记录了GTCA的傅里叶变换红外(FTIR)光谱，并与理论值比较了各官能团的频率分配。采用维氏显微硬度计对生长晶体的机械强度进行了研究。用TG/DTA分析仪研究了其热稳定性。记录了紫外-可见-近红外光谱，计算了带隙能量。采用B3LYP/6-31 G(d,p)基集和DFT方法计算几何优化、一阶超极化率、HOMO-LUMO能隙、整体反应常数、热力学性质、分子静电势(MESP)和电荷居数，并进行分析。关键词:PXRD, FTIR, TG-DTA, DFT, NBO，电荷族公牛。化学。Soc。阿比西尼亚人。2023年,37 (4),1033 - 1045 . DOI: https://dx.doi.org/10.4314/bcse.v37i4.18

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Growth, characterization and chemical computations of guanidinium trichloroacetate (GTCA) single crystal – DFT approach

ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The grown crystal was characterized by single crystal X-ray diffraction (SXRD) and powder X-ray diffraction (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA was recorded and the frequency assignments of various functional groups were compared with theoretical values. Mechanical strength of the grown crystal was studied using Vickers micro hardness tester. Thermal stability was studied using TG/DTA analyser. UV-Vis-NIR spectrum was recorded and the band gap energy was calculated. Geometry optimizations, first order hyperpolarizability, HOMO-LUMO energy gap, global reactive constants, thermodynamic properties, molecular electrostatic potential (MESP) and charge population were computed using B3LYP/6-31 G(d,p) basis set and DFT method and analysed. KEY WORDS: PXRD, FTIR, TG-DTA, DFT, NBO, Charge population Bull. Chem. Soc. Ethiop. 2023, 37(4), 1033-1045. DOI: https://dx.doi.org/10.4314/bcse.v37i4.18

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来源期刊

Bulletin of the Chemical Society of Ethiopia 化学-化学综合

CiteScore

2.20

自引率

8.30%

发文量

113

审稿时长

6-12 weeks

期刊介绍： The Bulletin of the Chemical Society of Ethiopia (BCSE) is a triannual publication of the Chemical Society of Ethiopia. The BCSE is an open access and peer reviewed journal. The BCSE invites contributions in any field of basic and applied chemistry.