Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl

Authors

Z. Latajka
H. Ratajczak
Th. Zeegers-Huyskens
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

10-1991

Publisher

Elsevier

Volume

235

Issue

15

First Page

409

Last Page

415

Abstract

Ab initio SCF calculations were performed to investigate the hydrogen-bonding characteristics of the two carbonyl groups of the uracil molecule. The calculated interaction energy of the uracil-HCl complexes shows a strong basis-set dependence and provides no evidence for a significant difference between the two carbonyl groups in terms of intrinsic properties.

Comments

http://www.sciencedirect.com/science/article/pii/016612809185114M

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure.

Recommended Citation

Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl Z. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, S. Scheiner J. Mol. Struct., Theochem 1991 235, 409-415.