Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
Yazarlar (3)
Selçuk Üniversitesi, Türkiye
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
Hacettepe Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Acta Crystallographica Section E Crystallographic Communications | ||
| Dergi ISSN | 2056-9890 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | Emerging Sources Citation Index | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2021 |
| Cilt / Sayı / Sayfa | 77 / 1 / 686–691 | DOI | 10.1107/S2056989021005661 |
| Makale Linki | http://dx.doi.org/10.1107/s2056989021005661 | ||
| 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 center dot center dot center dot H (92.4%) and H center dot center dot center dot O/O center dot center dot center dot 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. |
| Anahtar Kelimeler |
| crystal structure | cholesteryl | cholesterol |
Science Direct
Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 1 |
| Google Scholar | 1 |