Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1227, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129431
Keywords
Dispiroheterocycle; XRD analysis; DFT studies; NBO & NLO analysis; Hirshfeld surface analysis
Categories
Funding
- FONDECYT [3190292]
- NSF [0040520]
- NLHPC [ECM-02]
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A novel dispirocompound was synthesized through 1,3-dipolar cycloaddition reaction, with its crystal structure reported and chemical properties analyzed. DFT calculations were utilized to study molecular electrostatic potential, non-covalent interactions, Hirshfeld Surface, and nonlinear optical properties of the compound, providing insights into its chemical reactivity.
We present Et3N mediated synthesis of a novel dispirocompound from 5-methyl-2-(4'-fluorophenylidine)-1-oxo-1,2,3,8-tetrahydrocyclopent[b]indole, isatin, and sarcosine through 1,3-dipolar cycloaddition reaction. The crystal structure of synthesised compound, 4'-(4-fluorophenyl)-2',7-dimethyl-1,4-dihydro-3H-dispiro[cyclopent[b]indol-2,5'-[1,2]oxazinan-6',3 ''-indolinl-2 '',3-dione is reported. FT-IR, H-1 and C-13 NMR chemical shifts as measured and calculated using B3LYP method with the 6-311G(d,p) basis set in gas phase were found in good agreement. The optimized geometry of the dispirocompound was compared with experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), Non-covalent interactions and Hirshfeld Surface analysis, Non-linear optical (NLO) properties and frontier molecular orbitals (FMO) identified chemically active sites of the dispirocompound responsible for its chemical reactivity. (C) 2020 Elsevier B.V. All rights reserved.
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