Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Abstract

The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C 21 H 20 N 6 O), was synthesized and structurally characterized by elemental analysis, 1 H NMR, 13 C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H N and C-H N hydrogen bonds, each generating alternate R 2 2 (8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H…O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.

Structure investigation, spectral characterization, electronic properties, and antimicrobial and molecular docking studies of 3′‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazole‐4‐carbonyl)‐1′‐methyl‐4′‐phenyl‐2H‐spiro[acenaphthylene‐1,2′‐pyrrolidine]‐2‐one

“…These vibrations are comparable with literature data . The asymmetric and symmetric bending vibrations are expected at 1,465–1,440 cm −1 and 1,390–1,370 cm −1 . The asymmetric deformation vibrations were measured in FT‐IR at 1,494 and 1,454 cm −1 and computed in the range 1,514–1,453 cm −1 .…”

“…Usually, the C=N stretching vibrations occur in the region 1,600–1,490 cm −1 . These vibrations were computed at 1,586–1,511 cm −1 and measured in FT‐IR/Raman at 1,563 cm −1 /1,598 cm −1 .…”

Crystal Structure, Spectral, Electronic, NLO Studies, and Bioactivity of 3′-(1-Benzyl-5-Methyl-1H-1,2,3-Triazole-4-Carbonyl)-4′-(4-Bromophenyl)-1′-Methyl-2H-Spiro [Acenaphthylene-1,2′-Pyrrolidine]-2-One

“…S3. The computed chemical shift values are in good agreement with the experimental and literature [46][47][48][49] values. The highly shielded methyl carbons give the 13 In the 1 HNMR spectrum, the peaks at 2 and 2.16 ppm indicate the protons of methyl groups (H16 and H20) and their calculated values are 2.26 and 2.33 ppm.…”

Probing insulin bioactivity in oral nanoparticles produced by ultrasonication-assisted emulsification/internal gelation

“…GAP value is the difference between the energies of the frontier orbitals (HOMO-LUMO) and plays a critical role in chemical reactivity, which is related to intermolecular interactions. 76 Previous experimental results 77 revealed that the reinforcement of alginate matrix with dextran sulfate presented the highest insulin EE and one of the lowest particle sizes, compared to the other anionic polymers. Considering theoretical results for the reinforcement polymers, HOMO-LUMO gap ( Figure 7A) and dipole moment values of dextran sulfate were the closest to alginate values (Table 4).…”