in this research at the first, captopril drug (ca) and its fullerene connected form (fca) wereoptimized. natural bond orbital (nbo) calculations for these compounds were carried out at theb3lyp/6-31g quantum chemistry level, in the gas phase and the liquid phase. these calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. forinstance, densi...

molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (ihb) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (npbd) (n = 2, 3, or 4) have been investigated by means of density functional theory (dft) calculations. energy differences for all possible npbd cis-enol forms of isomers with respect to the most stable form of the corresponding isomer have been...

The paper reports the preparation and structural characterization of a novel hybrid complex (C9H15N3)[CuCl4(H2O)] grown by slow evaporation technique in aqueous solution at room temperature characterized X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal biological study. title organic-inorganic material, (C9H15N3)...

Four diastereoisomers of 2-fluorobicyclo[2.2.1]heptan-7-ols were computationally investigated by using quantum-chemical calculations, and their relative energies were analyzed on the basis of stereoelectronic interactions, particularly the presence or otherwise of the F∙∙∙HO intramolecular hydrogen bond in the syn-exo isomer. It was found through NBO and AIM analyses that such an interaction co...

This study develops a typology of coopetition in value networks, wherein a distinction is made based on two factors. Firstly, whether coopetition takes place inside a particular value network (i.e., intra-value network coopetition) or between value networks (i.e., inter-value network coopetition); and secondly, whether the nature of collaboration is focused on value leveraging or value co-creat...