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- Title
THE STRUCTURAL STUDY, HIRSHFELD SURFACE ANALYSIS, AND DFT CALCULATIONS OF 1,4-DIALLYL-6-CHLOROQUINOXALINE-2,3(1H,4H)-DIONE.
- Authors
El Janati, Ali; Tankov, Ivaylo; Yankova, Rumyana; Rodi, Youssef Kandri; Ouzidan, Younes; Jasinski, Jerry P.; Kaur, Manpreet
- Abstract
A study on the crystal structure, molecular geometry and chemical reactivity of a novel quinoxaline-2,3-dione derivative (1,4-diallyl-6-chloroquinoxaline-2,3(1H,4H)-dione) using density functional theory at the B3LYP/6-311++G(2d, 2p) level has been performed in the current work. For that purpose, different theoretical methods such as molecular electrostatic potential surface, natural bond orbital, natural charge population and frontier molecular orbital analyses were conducted. Calculated bond lengths, bond angles and dihedral angles showed that a trigonal planar geometry characterizes the obtained crystal structure. In addition, the intermolecular interactions in the compound under investigation were analyzed by means of Hirshfeld surface analysis. It was found that the oxygen atoms in the quinoxaline-2,3-dione fragment affect the electrophilic reactivity of 1,4-diallyl-6-chloroquinoxaline- 2,3(1H,4H)-dione. On the other hand, the nucleophilic reactivity depends on the carbon atoms in the aromatic ring.
- Subjects
SURFACE analysis; MOLECULAR shapes; DIHEDRAL angles; NATURAL orbitals; BOND angles; FRONTIER orbitals
- Publication
Journal of Chemical Technology & Metallurgy, 2021, Vol 56, Issue 1, p10
- ISSN
1314-7471
- Publication type
Article