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Growth, characterization, spectroscopic examination and computational analysis of optical properties of 3-Carboxypropanaminium DL-tartrate single crystal

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Abstract

A slow evaporation solution growth approach was used for synthesizing 3-carboxypropanaminium DL-tartrate (3CPT). Powder X-ray diffraction verified the crystallinity of the material. The crystal’s optical characteristics and transmittance are revealed by the UV–Visible spectroscopic analysis. The crystal’s thermal equilibrium has been investigated using TGA/DTA testing. To study the crystal’s carbon and hydrogen environment, the FT NMR spectra were used. The present compound was investigated using both experimental and theoretical quantum calculations (optimized structure and IR) with the use of DFT theory at the B3LYP functional and 6–311 +  + G(d, p) basis set. Molecular orbitals for the HOMO and LUMO states show that the molecule experienced a significant change in charge. The molecule is subjected to ELF and LOL for topological research. The 3CPT has NLO characteristics, according to the hyperpolarizability calculations.

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The data that support the findings of this study are available on request from the corresponding author.

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Acknowledgement

This work was funded by the Researchers Supporting Project number (RSP2024R273), King Saud University, Riyadh 11451, Saudi Arabia.

Funding

The authors acknowledge and this work was funded by the Researchers Supporting Project number (RSP 2024R273354), King Saud University, Riyadh 11451, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, Government Arts and Science College Alangudi -622301 (Affiliated to Bharathidasan University, Tiruchirappalli – 620024), Alangudi, Tamil Nadu, India

    C. Usha

  2. Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Ali Raza Ayub

  3. Panimalar Engineering College, Chennai, Tamilnadu, India

    Anthoniammal Panneerselvam

  4. Anand Institute of Higher Technology, Chennai, Tamil Nadu, 603103, India

    M. Sumithra Devi

  5. Department of Physics, Srimad Andavan Arts and Science College (A), Trichirappalli-620005 (Affiliated to Bharathidasan University, Tiruchirappalli – 620024), Tiruchirappalli, Tamil Nadu, India

    R. Jayashree

  6. Department of Chemistry, College of Science, King Saud University, P.O. 2455, 11451, Riyadh, Saudi Arabia

    Tahani Mazyad Almutairi

  7. Department of Computational Biology, Institute of Bioinformatics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Science, Thandalam, Chennai, Tamil Nadu, 602105, India

    Gautham Devendrapandi

  8. Division of Research and Development Cell, Lovely Professional University, Phagwara, Punjab, 144411, India

    Ranjith Balu

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  1. C. Usha
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  6. Tahani Mazyad Almutairi
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Contributions

C.Usha: Data curation, formal analysis, methodology, writing—original draft. Ali Raza Ayub, Anthoniammal Panneerselvam, M. Sumithra Devi, R. Jayasree, Tahani Mazyad Almutairi, Gautham Devendrapandi: data curation, formal analysis, software. Ranjith Balu: data curation, formal analysis, methodology, conceptualization, resources, supervision.

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Correspondence to Gautham Devendrapandi or Ranjith Balu.

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Usha, C., Ayub, A.R., Panneerselvam, A. et al. Growth, characterization, spectroscopic examination and computational analysis of optical properties of 3-Carboxypropanaminium DL-tartrate single crystal. J Mater Sci: Mater Electron 35, 1716 (2024). https://doi.org/10.1007/s10854-024-13444-0

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