The X-ray structure of a di-pentacyclo-undecane cyclic ether was recently reported. As part of a programme to use NMR spectroscopy for the structure elucidation of cage compounds, the complete NMR assignments of the cyclic ether was attempted. Major overlap of proton and carbon signals of the two cages is observed. It was required to elucidate the fragment analogues that represent similar structural features of the cyclic ether in order to get an approximate but reasonable insight into the complex overlapping signals. Normal 2D NMR techniques were utilized to assign the various NMR signals.
The title molecule, C15H20O3, exhibits C—C bond lengths that deviate from normal values. A number of long and short C—C bonds are observed. Neighbouring molecules interact via strong O—H⋯O hydrogen bonds, forming two‐dimensional hydrogen‐bonded sheets.
Key indicatorsSingle-crystal X-ray study T = 173 K Mean (C-C) = 0.003 Å R factor = 0.062 wR factor = 0.172 Data-to-parameter ratio = 16.5For details of how these key indicators were automatically derived from the article, see
The title compound, 6,6‐(3,6‐diprop‐2‐enylpentacyclo[6.2.1.02,7.04,10.05,9]undecane‐3,6‐diyldioxy)pentacyclo[6.2.1.02,7.04,10.05,9]undecan‐3‐one, C28H30O3, is a pentacycloundecane dimer. The molecule is chiral and contains two polycyclic pentacycloundecane cage units. Both enantiomers are present in the crystal structure. In the molecule, certain C—C bond lengths deviate from the normal value, with both short and long bonds present.
Dye-Sensitized Solar Cell (DSSC) is one of photovoltaic (PV) cell which converts solar energy into electrical energy, by using dye as its active material. In this study, total energy and bandgap energy of natural dyes such as theaflavin and cyanidin-3-glucoside (C3G) molecules were calculated using density functional theory (DFT) method via quantum espresso software. Optimization of some calculation parameters such as cutoff energy, pseudopotential and k-point have been done to ensure minimum total energy of dyes molecule. Based on the result, the total and bandgap energy of theaflavin is 10172.80 eV and 1.96 eV, while the total and bandgap energy of the C3G molecule is 8442.26 eV and 1.73 eV. From these results, further investigation is necessary to the opportunities of the two dyes as DSSC sensitizers.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.