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Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine.

ABSTRACT: In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P2₁2₁2₁, its NLO property was studied and it was found to exhibit very good SHG activity. To explore the intermolecular interactions the generated Hirshfeld surface has been investigated along with 2D-fingerprint plots. The experimental electronic and NMR spectra taken in the UV-visible and radio frequency regions respectively for HPA have been corroborated in correlation with theoretical predictions at Density Function Theory using 6-311++g (d, p) basis set. The experimental XRD geometrical parameters, chemical shifts of ¹³C and ¹H and λ_max values of HPA fit satisfactorily with the corresponding theoretically obtained numerical values as well as the stimulated spectrograms with the experimental ones. Further to explore the electronic structure, the MESP surface has been generated and investigated. The thermodynamic, kinetic and chemical reactivity features have been explored by means of frontier molecular orbitals of HPA.

SUBMITTER: Sharmila Tagore S

PROVIDER: S-EPMC8102761 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine.

Sharmila Tagore S S Swaminathan J J Manikandan D D Gomathi S S Sabarinathan N N Ramalingam M M Sethuraman V V

Heliyon 20210429 4

In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P212121, its NLO property was studied and it was found to exhibit very good SHG activity. To explore the intermolecular interactions the generated Hirshfeld surface has been investigated along with 2D-fingerprint plots. T ...[more]

PMID: 33997363

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Project description:In the current research work, unsymmetrical acyl thiourea derivatives, 4-((3-benzoylthioureido)methyl)cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3-benzoylthioureido)benzoate (MBTB), have been synthesized efficiently. The structures of these crystalline thioureas were unambiguously confirmed by single-crystal diffractional analysis. The crystallographic investigation showed that the molecular configuration of both compounds is stabilized by intramolecular N-H···O bonding. The crystal packing of BTCC is stabilized by strong N-H···O bonding and comparatively weak O-H···S, C-H···O, C-H···π, and C-O···π interactions, whereas strong N-H···O bonding and comparatively weak C-H···O, C-H···S, and C-H···π interactions are responsible for the crystal packing of MBTB. The noncovalent interactions that are responsible for the crystal packing are explored by the Hirshfeld surface analysis for both compounds. The void analysis is performed to find the quantitative strength of crystal packing in both compounds. Additionally, state-of-the-art applied quantum chemical techniques are used to further explore the structure-property relationship in the above-entitled molecules. The optimization of molecular geometries showed a reasonably good correlation with their respective experimental structures. Third-order nonlinear optical (NLO) polarizability calculations were performed to see the advanced functional application of entitled compounds as efficient NLO materials. The average static γ amplitudes are found to be 27.30 × 10-36 and 102.91 × 10-36 esu for the compounds BTCC and MBTB, respectively. The γ amplitude of MBTB is calculated to be 3.77 times larger, which is probably due to better charge-transfer characteristics in MBTB. The quantum chemical analysis in the form of 3-D plots was also performed for their frontier molecular orbitals and molecular electrostatic potentials for understanding charge-transfer characteristics. We believe that the current investigation will not only report the new BTCC and MBTB compounds but also evoke the interest of the materials science community in their potential use in NLO applications.

Dataset Information

Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine.

Publications

Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine.

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