Detalle de: Crystal structure of bacteriophage T4 fibre protein gp37

This is confirmed by the DFT Bader charge of ~+3.7 e in the present compound; in the phosphonates the charge was ~+3.4 e.This difference may be attributed to the presence of an additional oxygen atom in the phosphate group.In the experimental approach the carboxylic O and O(H) oxygen atoms show almost equal charges of 0.92 and 0.97 e respectively, which is not supported by the DFT results -higher on the average by ~0.3 e for these atoms.The phosphate O(H) atom displays a lower or slightly lower charge than the other phosphate oxygen atoms.This is consistent with previous findings [3].The respective values are -1.43 e for O(H) and -1.46 -1.67 e for the remaining oxygen atoms in the experimental approach.The reported topological properties are comparable to those of hydrogen methylphosphonates of calcium and lithium with P-O ρ c values being near 1.55 e⋅Å -3 and P-O(H) near 1.31 e⋅Å -3 .Interestingly the value of ρ c of P-O(C) bonds is also near to 1.30 e⋅Å -3 as in the P-O(H) bonds.