非线性光学晶体4-甲氧基乙酰苯胺的理化性质探讨

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-11-01 DOI:10.1142/s0219633620500212

G. Bhuvaneswari, L. Prasad, N. Prabavathi

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引用次数: 0

摘要

采用单晶XRD分析方法对中心对称晶体4-甲氧基乙酰苯胺的结构进行了表征。用Pbca的空间群在正交系中圈定了材料。FTIR和拉曼光谱分析已被用于理解分子相互作用，并研究标题分子中官能团的振动性质。还进行了光学、介电和热稳定性等特性研究。利用量子化学计算和实验数据对晶体的光学性质进行了详细的探索。

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Exploration of physicochemical properties of 4-methoxy acetanilide: A nonlinear optical crystal

The single crystal XRD analysis has been used to examine the structure of the centrosymmetric crystal 4-Methoxy acetanilide. The material delineated in orthorhombic system with the space group of Pbca. FTIR and Raman spectrum analysis have been executed to comprehend the molecular interactions and to study the vibrational nature of the functional groups presented in the title molecule. Characteristic studies like optical, dielectric and thermal stability have also been carried out. Detailed explorations have been conducted on the optical properties of the crystal using both quantum chemical calculations and experimental data.

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.