Structure and Spectral Characteristics of H-Phosphonates

The chapter explains the electronic structure and bonding of dialkyl H-phosphonates, and the hybrid states of these phosphonates, followed by the nature of chemical bond in phosphoryl group. The two types of chemical bonds and their combinations, which lead to different phosphonates, are discussed in the chapter. The molecular structure of dimethyl H-phosphonate, where its energies and optimized structural parameters for dimethyl H-phosphonate are computed. Tautomerization of dialkyl H-phosphonates is also explained in which the conformers of dimethyl phosphite are computed. The energy profile of the noncatalyzed tautomerization of dimethyl phosphonate to dimethyl phosphite is presented in the chapter. Finally, different spectral characteristics for different spectra such as infrared spectra, 1H NMR spectra, 31P NMR spectra, 13C NMR spectra, and 17O NMR spectra are also described.