Scopus
🔓 Açık Erişim YÖKSİS Eşleşti
Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
Acta Crystallographica Section E: Crystallographic Communications · Temmuz 2021
YÖKSİS Kayıtları
Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
Acta Crystallographica Section E Crystallographic Communications · 2021 ESCI
PROFESÖR NURCAN AKDURAN →
Makale Bilgileri
DergiActa Crystallographica Section E: Crystallographic Communications
Yayın TarihiTemmuz 2021
Cilt / Sayfa77 · 686-691
Scopus ID2-s2.0-85113159697
Erişim🔓 Açık Erişim
Özet
The title compound, C34H58O2, consists of cholesteryl and heptanoate units, in which the six-membered rings adopt chair and twisted-boat conformations while the five-membered ring adopts an envelope conformation. In the crystal, the molecules are aligned along the a-axis direction and stacked along the b-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H···H (92.4%) and H···O/O···H (6.1%) interactions. van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-31 G(d) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap, and the molecular electrostatic potential (MEP) of the compound was investigated.
Yazarlar (3)
1
Nurcan Akduran
2
Tuncay Karakurt
3
Tuncer Hökelek
Anahtar Kelimeler
Cholesterol
Cholesteryl
Crystal structure
Kurumlar
Hacettepe Üniversitesi
Ankara Turkey
Kırşehir Ahi Evran Üniversitesi
Kirsehir Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
1
Atıf
3
Yazar
3
Anahtar Kelime