An ab initio comparative structural study of alkenylphosphonic acid derivatives

Adsorption Mechanism and Structure of the Montmorillonite Complexes with (CH3)2XO (X=C, and S), (CH3O)3PO, and CH3–CN Molecules

“…Similar results were found in analogues organophosphorus compounds (36,37). The theoretical values of P=O and P-O bond lengths (0.145-0.146 and 0.157 nm, respectively) reproduce the experimental values (0.145-0.147 and 0.157 nm, respectively) of similar organooxyphosphorus compounds (36,37). The second conformer (TMP2) is 1.08 kcal/mol (at 6-31+G * //6-31+G * level) less stable than TMP1, where one methyl group is oriented in an anti disposition with respect to the phosphoryl group (θ (O=P-O-C) = 176 • ).…”

“…This is consistent with the results reported by Ewig et al (35) for the phosphoric acid molecule, where the OH groups were oriented in a similar syn-gauche disposition with respect to the phosphoryl moiety. Similar results were found in analogues organophosphorus compounds (36,37). The theoretical values of P=O and P-O bond lengths (0.145-0.146 and 0.157 nm, respectively) reproduce the experimental values (0.145-0.147 and 0.157 nm, respectively) of similar organooxyphosphorus compounds (36,37).…”

A Novel Strategy Towards Aminophosphonic Derivatives Based on the Diels-Alder Cycloaddition: Experimental and Theoretical Approaches

“…However, electronic structure analysis indicated that the participation of phosphorus d orbitals in the P=O bond is less than 10% and that this bond is strongly polarized (at more than 90%) towards oxygen [93][94]. However, electronic structure analysis indicated that the participation of phosphorus d orbitals in the P=O bond is less than 10% and that this bond is strongly polarized (at more than 90%) towards oxygen [93][94].…”

β-Ferrocenyl-α,β-unsaturated phosphonates and sulfones

“…1), which according to theoretical studies is the most stable for alkenylphosphonic acid and their derivatives [20]. Interestingly, compound 3c exists in the crystal in two different conformations 3cA and 3cB (Fig.…”