期刊
STRUCTURAL CHEMISTRY
卷 18, 期 6, 页码 859-865出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-007-9227-1
关键词
intramolecular halogen bonding; ab initio calculations; the Bader theory; critical points; 3-chloropropenal; electron density; resonance assisted hydrogen bond
Cl center dot center dot center dot O intramolecular contacts are analysed here. Hence the Cambridge Structural Database (CSD) search was performed to find five-membered Cl-C=C-C=O pseudo-rings closed through Cl center dot center dot center dot O intramolecular contacts. Such rings were analysed and it was found that some of Cl center dot center dot center dot O distances are smaller than the corresponding sum of van der Waals radii. Additionally ab initio MP2/6-311++G(d,p) calculations and AIM analyses were carried out here on 3-chloropropenal and its fluoro derivatives to deepen the nature of intramolecular Cl center dot center dot center dot O interactions, some of findings may indicate that they are attractive and stabilizing ones.
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