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The O···H intramolecular hydrogen bond in 4‐X‐2‐hydroxybenzaldehydes: The relationships between geometrical parameters,estimated binding energies,and NMR data
Authors:A Ebrahimi  S M Habibi Khorasani  R S Neyband
Institution:Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135–674, Zahedan, Iran
Abstract:The relationships among geometrical parameters, estimated binding energies, and nuclear magnetic resonance data in –C?O···H? O? intramolecular H‐bond of some substituted 2‐hydroxybenzaldehyde have theoretically been studied by B3LYP and MP2 methods with 6‐311++G** and AUG‐cc‐PVTZ basis sets. All substituents increase estimated hydrogen bond energies EHBs (with the exception of NO2 and C2H5), which are in good correlation with geometrical parameters, topological properties of electron density calculated at O···H bond critical points and ring critical points by using atoms in molecules method, the results of natural bond orbital analysis, and calculated nuclear magnetic resonance data. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Keywords:intramolecular hydrogen bond  topological properties  population analysis  NMR  ab initio
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