AM1 and Ab Initio Studies of Aminomethylphosphonic Acid

Authors

Z. Latajka
H. Ratajczak
Steve Scheiner, Utah State UniversityFollow
J. Barycki

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

10-1991

Publisher

Elsevier

Volume

235

Issue

15

First Page

417

Last Page

422

Abstract

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.

Comments

http://www.sciencedirect.com/science/article/pii/016612809185115N

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure.

Recommended Citation

AM1 and Ab Initio Studies of Aminomethylphosphonic Acid Z. Latajka, H. Ratajczak, S. Scheiner, J. Barycki J. Mol. Struct., Theochem 1991 235, 417-422.