Abstract
Ab initia SCF calculations on the hydration of N-methylacetamide are reported and compared to the results previously obtained for formamide. The hydration energies are all slightly decreased. The angular positions of the two carbonyl sites are brought closer to the CO axis and the orientation of the water molecule on the NH site remains very flexible in spite of the a methyl group.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Alagona,C., Pullman,A., Scrocco,E., Tomasi,J.: Intern. J. Peptide Protein Res. 5, 251 (1973)
Perricaudet,M., Pullman,A.: Intern. J. Peptide Protein Res. 5, 99–107 (1973)
Hehre,W.G., Lathan,W.A., Ditchfield,R., Newton,M.D., Pople,J.A.: Program submitted to the Quantum Chemistry Program Exchange
Bonaccorsi,R., Petrongolo,C., Scrocco,E., Tomasi,J.: Theoret. Chim. Acta (Berl.) 25, 103 (1972)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Pullman, A., Alagona, G. & Tomasi, J. Quantum mechanical studies of environmental effects on biomolecules. Theoret. Chim. Acta 33, 87–90 (1974). https://doi.org/10.1007/BF00527628
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00527628