An ab initio SCF study of the rotational isomerism in ethyl formate and propargyl formate
β Scribed by D.G. Lister; N.L. Owen; P. Palmieri
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 268 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Roralional isometic relaxations are obsenecd in methyl and ethyl formares using Ihe plano-concave ullrssonic rcsonaIor method Analysis or ulxwzmic ahsorplion speclra in Ihr O-l-2 MHz range and over the wmpera~ure range rrom 10" 10 50Β°C yields aclivalion energies AH' = 9.9 and 8.9 kcal/mol. and energ
The energy difference between the HzCN\*-N2 comples and its components, H2CN\* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G\*\* basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction
The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 Ε½ . Ε½ . Ε½ . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the Ε½ . Ε½ . Ε½ . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized Ε½ . Ε½ . Ε½ . geometry is com
The calculated and experimental Raman spectra of the (EMI + )TFSI -ionic liquid, where EMI + is the 1-ethyl-3-methylimidazolium cation and TFSI -the bis(trifluoromethanesulfonyl)imide anion, have been investigated for a better understanding of the EMI + and TFSI -conformational isomerism as a functi