AM1 and Ab Initio Studies of Aminomethylphosphonic Acid
Journal of Molecular Structure: TheoChem
The molecular properties of aminomethylphosphonic acid in the zwitterionic and molecular forms were calculated using the AMI and ab initio methods with the STO-3G∗, 3-21G∗ and 6-31G∗ basis sets at the self-consistent-field and electron-correlation level. It was found that the molecular form of this acid is 10.4 kcal mol−1 more stable than the zwitterionic one in the gas phase.
AM1 and Ab Initio Studies of Aminomethylphosphonic Acid Z. Latajka, H. Ratajczak, S. Scheiner, J. Barycki J. Mol. Struct., Theochem 1991 235, 417-422.
Publisher PDF is available for download through the link above.
Published by Elsevier in Journal of Molecular Structure.