Hydrogen-bonded dimers with methanol as a proton donor: Ab initio MO studies
β Scribed by Jiang-Guo Yu; Xiao-Yuan Fu; Ting-Hua Tang
- Book ID
- 119116167
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 397 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti
## Abstract Protonacceptor properties of the HOO radical were investigated previously by means of __ab initio__ as well as topological Atoms in Molecules (AIM) and Electron Localization Function (ELF) methods. It was pointed out that in the radical there are three nonequivalent positions most susce