Theoretical Study on the Bonding and Thermochemical Properties of Five-membered-ring Cyclic Molecules

Project: Research

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This project aims to carry out high-level ab initio theoretical studies on the chemical bonding and thermochemical properties of five-membered-ring molecules, C4H4X, where X = S, O, NH, CH, CH2 and BH . The researchers will obtain the structural and spectroscopic information (such as vibrational frequencies) for these cyclic molecules and the energetic data such as heats of formation, ionization energies, and electron affinities at the many-electron coupled-cluster level [CCSD(T)] with the one-electron correlation extrapolated to the complete basis set (CBS) limit. The present CCSD(T)/CBS methodology is expected to have an uncertainty of +/-40 meV (or +/-4 kJ/ mol) for the thermochemical data predictions on the five-membered-ring compounds. The researchers also intend to study how different X groups affect the cyclic structures, pi bonding, and related electronic interactions within the molecules. This study will provide information for the fundamental understanding of the aromaticity and/or anit-aromaticity in the five-membered-ring molecules.


Project number7002285
Grant typeSRG
Effective start/end date1/04/0824/09/10