SYNTHESIS, CRYSTAL STRUCTURE, AND A DFT STUDY OF TERT-BUTYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE-1-CARBOXYLATE

Autor:	Z. X. Zhou, D. Z. Yang, Yumei Chen, Tianhui Liao, Dongmei Chen, Wenjun Ye, Qingmei Wu
Rok vydání:	2021
Předmět:	Indazole Chemistry Crystal structure Inorganic Chemistry chemistry.chemical_compound Crystallography Materials Chemistry Molecule Molecular orbital Density functional theory Carboxylate Physical and Theoretical Chemistry Conformational isomerism Single crystal
Zdroj:	Journal of Structural Chemistry. 62:1357-1364
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476621090043
Popis:	Tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate is a significant intermediate of 1H-indazole derivatives. In this paper, the title compound is acquired through two substitution reactions. The structure is corroborated by FTIR, 1H and 13C NMR spectroscopy, and MS. In the meantime, the single crystal is detected by means of X-ray diffraction, calculated by exerting density functional theory (DFT), and subjected to the crystallographic and conformational analysis. The results of comparing the DFT calculated value with the X-ray diffraction value display that the optimized molecular structure does cohere with the single crystal structure ascertained via the experiment. The 98.28% stable conformer and 1.72% unstable conformers are found in the DFT calculations. Furthermore, to reveal the physicochemical features of the title compound, the molecular electrostatic potential and frontier molecular orbitals are investigated through DFT.
Databáze:	OpenAIRE
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