Journal ArticleDOI
Growth, structural, hirshfeld surface analysis, DFT and Z-scan technique of hybrid single crystal of piperazinium perchlorate
TLDR
In this article, a single crystal of hybrid framework of Piperazinium perchlorate (PPCL) has been achieved by Slow Evaporation Solution Technique (SEST) and the result of various growth parameters and different physico-chemical characterization of PPCL crystals were studied.About:
This article is published in Journal of Molecular Structure.The article was published on 2020-10-15. It has received 2 citations till now. The article focuses on the topics: Single crystal & Crystal.read more
Citations
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Growth, structural, Hirshfeld surface analysis, DFT validation on the crystal structure of 1, 10-Phenanthrolin-1-ium-5,6-dione perchlorate monohydrate
Sudalaiandi Kumaresan,R. Nandini Asha,J. Maria Libiyal,V. Arul Selvam,Nattamai Bhuvanesh,B. Ravindran Durai Nayagam +5 more
TL;DR: In this article, the synthesis of 1,10-phenanthroline-5,6-dione (PHDI) with perchloric acid by solvent mediated crystallization is described.
Journal ArticleDOI
Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material
TL;DR: In this paper, a single-crystal X-ray diffraction analysis revealed the crystalline structure, packing, and molecular geometry features of the prepared crystal, and structural parameters such as bond distances and angles of 3E4H4FB were discussed.
References
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
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Single-crystal structure validation with the program PLATON
TL;DR: The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures, and the concepts of validation and the classes of checks carried out by the program PLATON as part of the IUCr checkCIF facility are described.
Journal ArticleDOI
Sensitive measurement of optical nonlinearities using a single beam
TL;DR: In this paper, a single-beam technique for measuring both the nonlinear refractive index and nonlinear absorption coefficient for a wide variety of materials is reported, including a comprehensive theoretical analysis.
Journal ArticleDOI
Optimization of equilibrium geometries and transition structures
TL;DR: In this paper, a modified conjugate gradient algorithm for geometry optimization is presented for use with ab initio MO methods, where the second derivative matrix rather than its inverse is updated employing the gradients.