Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, ChemPhysChem called Computational Evaluation of Me2TCCP as Lewis acid, Author is Roeleveld, Julius J.; Ehlers, Andreas Wolfgang; Mooibroek, Tiddo Jonathan, which mentions a compound: 676-96-0, SMILESS is CP(C)(C)=O, Molecular C3H9OP, Product Details of 676-96-0.
Supramol. adducts between dimethyl-2,2,3,3-tetracyanocyclopropane (Me2TCCP) with 21 small (polar) mols. and 10 anions were computed with DFT (B3LYP-D3/def2-TZVP). Their optimized geometries were used to obtain interaction energies, and perform energy decomposition and ‘atoms-in-mols.’ analyses. A set of 38 other adducts were also evaluated for comparison purposes. Selected examples were further scrutinized by inspection of the mol. electrostatic potential maps, Noncovalent Interaction index plots, the Laplacian, the orbital interactions, and by estimating the Gibbs free energy of complexation in hexane solution These calculations divulge the thermodn. feasibility of Me2TCCP adducts and show that complexation is typically driven by dispersion with less polarized partners, but by orbital interactions when more polarized or anionic guests are deployed. Most Me2TCCP adducts are more stable than simple hydrogen bonding with water, but less stable than traditional Lewis adducts involving Me3B, or a strong halogen bond such as with Br2. Several bonding analyses showed that the locus of interaction is found near the electron poor sp3-hydridized (NC)2C-C(CN)2 carbon atoms. An empty hybrid σ*/π* orbital on Me2TCCP was identified that can be held responsible for the stability of the most stable adducts due to donor-acceptor interactions.
From this literature《Computational Evaluation of Me2TCCP as Lewis acid》,we know some information about this compound(676-96-0)Product Details of 676-96-0, but this is not all information, there are many literatures related to this compound(676-96-0).
Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem