Search
Abstract
The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
Citations
-
1 3
CrossRef
-
0
Web of Science
-
1 4
Scopus
Authors (4)
-
T. Wróblewski
- Akademia Pomorska w Słupsku
-
-
K. Szerement
- Akademia Pomorska w Słupsku
-
G.p. Karwasz
- Akademia Pomorska w Słupsku
Cite as
Full text
full text is not available in portal
Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
CZECHOSLOVAK JOURNAL OF PHYSICS
no. 56,
edition S2,
pages 1110 - 1115,
ISSN: 0011-4626 - Language:
- English
- Publication year:
- 2006
- Bibliographic description:
- Wróblewski T., Ziemczonek L., Szerement K., Karwasz G.: Proton affinities of simple organic compounds// CZECHOSLOVAK JOURNAL OF PHYSICS -Vol. 56,iss. S2 (2006), s.1110-1115
- DOI:
- Digital Object Identifier (open in new tab) 10.1007/s10582-006-0335-8
- Verified by:
- Gdańsk University of Technology
seen 98 times
Recommended for you
Proton affinity and proton transfer energy for selected organic molecules
- T. Wroblewski,
- L. Ziemczonek,
- K. Szerement
- + 1 authors
2005
Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
- L. Tiefenthaler,
- P. Scheier,
- E. Erdmann
- + 4 authors
2023
Guanosine Dianions Hydrated by One to Four Water Molecules
- S. Makurat,
- Q. Yuan,
- J. Czub
- + 4 authors
2022