Since CO is widely used as a ligand and a reducing agent in chemistry, including C 1 chemistry as well as mineral industries, it is of importance to correctly understand interactions of CO with various molecules. We also discuss the EP of the first excited triplet CO.Ĭarbon monoxide, though toxic, is an important species present in our environment and biosystems as it is one of the most abundant molecules. The EP is properly described by the tripole model taking into account the electrostatic multipole moments, which has a large negative charge at a certain distance protruded from C, a large positive charge on C and a small negative charge on O. It can be explained by the quadrupole driven electrostatic nature of CO (like N 2) with very weak dipole moment. This is demonstrated from the interactions of CO with Na +, Cl –, H 2O, CO and benzene. Here we illustrate that both C and O atom-ends show negative EP (where the C end gives more negative EP), favoring positively charged species, whereas the cylindrical surface of the CO bond shows positive EP, favoring negatively charged ones. Though this unusual phenomenon has been fairly studied, the study of electrostatic potential (EP) for noncovalent interactions of CO is essential for better understanding. The strong electronegativity of O dictates that the ground state of singlet CO has positively charged C and negatively charged O, in agreement with ab initio charge analysis, but in disagreement with the dipole direction.
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