| Autor: |
Taia, Abdelmaoujoud, Essaber, Mohamed, Aatif, Abdeljalil, Chkirate, Karim, Hökelek, Tuncer, Mague, Joel T., Sebbar, Nada Kheira |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Jun2020, Vol. 76 Issue 6, p962-966, 11p |
| Abstrakt: |
In the title molecule, C20H21N3O3, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C—HMthphn...OMthphn (Mthphn = methoxyphenyl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C—H...π(ring) interactions, together with π–π stacking interactions [centroid-to-centroid distance = 3.7318 (10) Å] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (48.7%) and H...C/C...H (23.3%) interactions. Computational chemistry reveals that the C—HMthphn...OMthphn hydrogen bond energy is 47.1 kJ mol−1. The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level, is compared with the experimentally determined molecular structure. The HOMO–LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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