Healthcare careers for chemists are once again largely based in laboratories, although increasingly there is opportunity to work at the point of care, helping with patient investigation. 83249-10-9, Name is 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid, SMILES is O=C(C1(C2)CC2(C(OC)=O)C1)O, in an article , author is Kabanda, Mwadham M., once mentioned of 83249-10-9, Application In Synthesis of 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
DFT STUDY OF THE PROTONATION AND DEPROTONATION ENTHALPIES OF BENZOXAZOLE, 1,2-BENZISOXAZOLE AND 2,1-BENZISOXAZOLE AND IMPLICATIONS FOR THE STRUCTURES AND ENERGIES OF THEIR ADDUCTS WITH EXPLICIT WATER MOLECULES
Benzoxazole, 1,2-benzisoxazole and 2,1-benzisoxazole are biologically active molecules with potential applications in drug design. Their interaction with aqueous medium in biological systems may be simulated by considering their interaction with explicit water molecules. Such studies provide information on the structures, energies and type of interactions stabilizing the resulting geometric systems. The objective of the current study was to utilize theoretical approaches to investigate the structures, stabilization energy and binding energy of benzox-azole-water, 1,2-benzisoxazole-water and 2,1-benzisoxazole-water complexes. The calculations were performed utilizing the density functional theory (DFT)/M06-2X/6-311++G(d, p) method and the DFT/omega B97XD method with both the 6-311++G(d, p) and the aug-cc-pVDZ basis sets. The results suggest that the stability of the different clusters depends on interrelated factors including the rings formed by intermolecular hydrogen bonds and the proton affinity (PA) or acidity of the atoms forming the intermolecular hydrogen bonds with the water molecules. A comparison across methods indicates that the results follow similar trends with different methods.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 83249-10-9, in my other articles. Application In Synthesis of 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics