Title

AM1 and Ab Initio Studies of Aminomethylphosphonic Acid

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

DOI

10.1016/0166-1280(91)85115-N

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.

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