期刊
ARKIVOC
卷 -, 期 -, 页码 48-56出版社
ARKAT USA INC
DOI: 10.3998/ark.5550190.0009.706
关键词
Aldazines; ketazines; isomerism; B3LYP; 6-311++G**; IR C=N stretching
资金
- Ministerio de Ciencia y Tecnolog a [BQU2003-01251, CTQ2006-14487-C02-01/BQU]
- Comunidad Autonoma de Madrid [S-0505/PPQ/0225]
The molecular structure of seven simple aliphatic and aromatic aldazines and ketazines has been calculated at the B3LYP/6-311++G** computational level. Geometries, E/Z- isomerism and conformation of the compounds have been compared with the available data ( electron diffraction, X-ray crystallography). IR and Raman spectra have been calculated and compared with experimental ones.
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