Related Experiment Video
Updated: Oct 20, 2025

Crystallizing Membrane Proteins for Structure Determination using Lipidic Mesophases
Published on: November 21, 2010
Crystal structure, Hirshfeld surface analysis, inter-action energy, and DFT studies of cholesteryl hepta-noate
Nurcan Akduran1, Tuncay Karakurt2, Tuncer Hökelek3
1Department of Metallurgical and Materials Engineering, Faculty of Technology, Selçuk University, 42130 Selçuklu, Konya, Turkey.
Abstract:
The title compound, C34H58O2, consists of cholesteryl and hepta-noate 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 mol-ecules 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%) inter-actions. van der Waals inter-actions are the dominant inter-actions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-31 G(d) level are compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap, and the mol-ecular electrostatic potential (MEP) of the compound was investigated.
More Related Videos
Related Concept Videos
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Prochirality
Fischer Projections
Stereoisomerism of Cyclic Compounds
Chirality in Nature

