Title of article :
Hirshfeld Surface Analysis and DFT calculations of 1-phenyl-N- (benzomethyl)-N-({1-[(2-benzo-4-methyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]- 1H-1,2,3-triazol-4-yl}methyl)methanamine
Author/Authors :
boukhssas, s. sidi mohammed ben abdellah university - center of doctoral studies sciences and technology, lco, faculty of sciences dhar mahraz, Morocco , aouine, y. sidi mohammed ben abdellah university - faculty of sciences dhar mahraz - organic chemistry laboratory (lco), Morocco , faraj, h. sidi mohammed ben abdellah university - faculty of sciences dhar mahraz - organic chemistry laboratory (lco), Morocco , alami, a. sidi mohammed ben abdellah university - faculty of sciences dhar mahraz - organic chemistry laboratory (lco), Morocco , el hallaoui, a. sidi mohammed ben abdellah university - faculty of sciences dhar mahraz - organic chemistry laboratory (lco), Morocco , tijani, n. moulay ismail university - faculty of sciences - laboratory of materials chemistry and biotechnology of natural products, Meknes, Morocco , yamni, k. moulay ismail university - faculty of sciences - laboratory of materials chemistry and biotechnology of natural products, Meknes, Morocco , zouihri, h. moulay ismail university - faculty of sciences - laboratory of materials chemistry and biotechnology of natural products, Meknes, Morocco , mrani, d. moulay ismail university - faculty of sciences and technology, Errachidia, Morocco , lachkar, m. sidi mohammed ben abdellah university - faculty of sciences dhar mahraz - engineering laboratory of organometallic and molecular materials, Morocco
Abstract :
X-ray analysis results of 1-phenyl-N-(benzomethyl)-N-({1-[(2-benzo-4-methyl-4,5- dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)methanamine are compared with the optimized structure computed by using B3LYP method with 6-31G basis set as provided with Gaussian 03 software. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study the nature of interactions and their quantitative contributions towards the crystal packing. The electrostatic potential has been mapped over the Hirshfeld surface to explore the electrostatic complementarity, which exists in the crystal packing. It is found that the weak interactions, such as C—H…Cg, Cg—Cg are significant contributors in the stabilization of the crystal packing in addition to the presence of strong C–H…N hydrogen bonds.
Keywords :
1 , 2 , 3 , Triazoles , Azide–alkyne cycloaddition , Hirshfeld surface , DFT calculations
