Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)-imino]methyl}phenol
Yükleniyor...
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
INT UNION CRYSTALLOGRAPHY
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O-H center dot center dot center dot N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)degrees from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H center dot center dot center dot H (56.9%) and H center dot center dot center dot C/C center dot center dot center dot H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.
Açıklama
Dege, Necmi/0000-0003-0660-4721; Aydin, Alev Sema/0000-0002-3589-6025; Mashrai, Ashraf/0000-0002-6317-154X; Faizi, Md. Serajul Haque/0000-0002-4678-9508
Anahtar Kelimeler
crystal structure, Schiff base, intramolecular hydrogen bonding, 2-hydroxy-5-methylbenzaldehyde, p-tolylamine
Kaynak
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
76
Sayı
Künye
Yagci NK, Faizi MSH, Aydin AS, Dege N, Dogan OE, Agar E, Mashrai A. Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl-phen-yl)imino]-meth-yl}phenol. Acta Crystallogr E Crystallogr Commun. 2020 Jun 16;76(Pt 7):1075-1079.
