Growth, Structural, Second Harmonic Generation and Quantum Chemical Analysis of N,N'-Diphenylguanidinium Nicotinate Hydrate

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY

Orbital: The Electronic Journal of Chemistry Pub Date : 2023-01-03 DOI:10.17807/orbital.v14i4.17444

S. G

引用次数: 0

Abstract

Solution growth approach was used to create N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) single crystals with a fine habitat. X-ray diffraction examination of a single crystal revealed the structural characteristics. Density Functional Theory (DFT) investigations were carried out to divulge the structural, spectral, Frontier Molecular Orbitals (FMO’s) and Non-Linear Optical (NLO) properties of N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) at molecular level. The molecular structure of DPGNH was optimized utilizing B3LYP/6-31G (d,p) level of theory. This optimized molecular structure was further used to examine the computed UV-vis spectra. The FMO’s were further explored to known about the electron transfer within DPGNH molecule. In order to shed light on the Second Harmonic Generation (SHG) at the molecular level, the NLO characteristics were evaluated using DFT. By using the Kurtz-Perry powder approach, the experimental Second Harmonic Generation (SHG) was examined.

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N，N'-二苯基胍烟酸水合物的生长、结构、二次谐波产生及量子化学分析

溶液生长法用于制造具有良好栖息地的N，N՛-二苯基胍烟酸一水合物（DPGNH）单晶。单晶的X射线衍射检查揭示了其结构特征。密度泛函理论（DFT）研究揭示了N，N՛-二苯基胍烟酸一水合物（DPGNH）在分子水平上的结构、光谱、前沿分子轨道（FMO）和非线性光学（NLO）性质。利用B3LYP/6-31G（d，p）理论水平对DPGNH的分子结构进行了优化。该优化的分子结构被进一步用于检查计算的UV-vis光谱。对FMO进行了进一步的探索，以了解DPGNH分子内的电子转移。为了在分子水平上阐明二次谐波产生（SHG），使用DFT评估了非线性光学特性。利用Kurtz-Perry粉末方法，对实验中的二次谐波产生进行了研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Orbital: The Electronic Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.10

自引率

0.00%

发文量

审稿时长

10 weeks

期刊介绍： Orbital: The Electronic Journal of Chemistry is a quarterly scientific journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. Neither authors nor readers have to pay fees. The journal has an editorial team of scientists drawn from regions throughout Brazil and world, ensuring high standards for the texts published. The following categories are available for contributions: 1. Full papers 2. Reviews 3. Papers on Education 4. History of Chemistry 5. Short communications 6. Technical notes 7. Letters to the Editor The Orbital journal also publishes a number of special issues in addition to the regular ones. The central objectives of Orbital are threefold: (i) to provide the general scientific community (at regional, Brazilian, and worldwide levels) with a formal channel for the communication and dissemination of the Chemistry-related literature output by publishing original papers based on solid research and by reporting contributions which further knowledge in the field; (ii) to provide the community with open, free access to the full content of the journal, and (iii) to constitute a valuable channel for the dissemination of Chemistry-related investigations.