Crystal structure and ab initio
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- 作者：Kristof Van Hecke ; Vu Thi Ngan ; Peter Nockemann ; Ben Thijs ; Minh Tho Nguyen ; Koen Binnemans ; Luc Van Meervelt
- 关键词：Carbamimidic acid ; Tautomerism ; Ab initio calculations
- 刊名：Journal of Molecular Structure
- 出版年：2008
- 出版时间：14 August 2008
- 年：2008
- 卷：885
- 期：1-3
- 页码：97-103
- 全文大小：630 K
文摘
The structure of one tautomer (amine form) of cyano-carbamimidic acid ethyl ester or (amino-ethoxy-methylidene)aminoformonitrile (CAS: 13947-84-7) was determined by single crystal X-ray diffraction. Ab initio quantum chemical calculations at the B3LYP, MP2 and G3 levels were performed to investigate the stability and the formation of the different tautomers and conformers. The calculations indicate that the amine form is the more stable tautomer, showing a high degree of electron conjugation. The most stable amine conformer located by the calculations corresponds to the crystallized structure. On the contrary, in the less stable imine form, the conjugation is separated by a N2–C2 single bond.