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Tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate has three groups: indoline, boronate and tert-butylcarbonyl, which is an important pharmaceutical intermediate. The target compound is obtained from 5-bromoindole as raw material. The compound was confirmed by 1H NMR, 13C NMR, MS and FT-IR. DFT is used to computationally optimize the structure of compounds. The crystallographic analysis of its structure was carried out by X-ray single crystal diffraction. The results show that the DFT-optimized structure matches the crystal structure determined by X-ray single crystal diffraction. The molecular electrostatic potential and frontier molecular orbital of the compound were studied by DFT, revealing physicochemical properties of the compound.

During the asymmetric reduction process of Corey Bakshi Shibata chiral reagent, the target compound 1,1-dimethylethyl (2R)-2-(hydroxydiphenylmethyl)-1-pyrrolidine carboxylate was unexpectedly discovered. The structure was characterized by 1H NMR, 13C NMR, MS, and FT-IR. The crystal belongs to orthogonal crystal system, space group P212121, crystal cell parameters: a = 8.9941(8) Å, b = 9.8001(9) Å, c = 22.706(2) Å, α = 90°, β = 90°, γ = 90°, μ (MoKα) = 0.71073 Å mm−1. DFT further analyzed its structure. The frontier molecular orbital and molecular electrostatic potential of the target compound were further studied.

Indoles are heterocyclic compounds which exist widely in natural products. The title compound was synthesized by a two-step reaction and characterized by 1H NMR, 13C NMR, IR, and MS. Then, the single crystal structure of the target compound was determined by X-ray diffraction analysis, and the optimal crystal structure was determined by density functional theory calculation. The results show that the molecular structure of the optimized DFT is basically consistent with the crystal structure determined by X-ray single crystal diffraction. In addition, the geometric parameters, MEP, FMOS, Hirschfeld analysis and infrared spectral characteristics of the target compound were analyzed.

Phenylboronic acid is a well-known bioactive molecule with a wide range of pharmacological properties. In this paper, (3-(pyrrolidine-1-yl)-5-(trifluoromethyl)phenyl) boric acid was synthesized by two steps. Its structure was characterized by IR, 1H NMR, 13C NMR and MS, its structure was confirmed by X-ray diffraction, and its crystallography and conformation were analyzed. DFT further analyzed its structure. The results show that the optimized DFT structure is consistent with the X-ray single crystal structure. The molecular electrostatic potential and frontier molecular orbital were further studied to provide reference for studying its physical and chemical properties.

(R)-2-(8-Hydroxy-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)acetonitrile is an organic intermediate that can be obtained in one step of the nucleophilic reaction. Its structure was confirmed by 1H NMR, 13C NMR, MS, and FTIR spectroscopy. Its precise structure was verified by single crystal X-ray diffraction analysis. The DFT was used to further calculate and optimize the molecular structure of the target compound and compared it with the resulting X-ray values. The results show that the structures obtained by the two methods are similar. In addition, the frontier molecular orbital of the title compound was studied, and the molecular electrostatic potential also analyzed to explore physicochemical properties.

Aminopyrimidine is an important structure in medicinal chemistry. In this communication, we account the unreported synthesis reaction of the title compound. Its structure is characterized by 1H NMR, 13C NMR, MS and FT-IR. The single crystal of the compound was cultured in a suitable solvent system, and optimized by single crystal X-ray detection and density functional theory. Compared again, and the results showed that the diffraction value and the calculated value were the same. Density functional theory analyzes the frontier molecular orbital and molecular electrostatic potential of the compound to understand the physicochemical properties of the compound.