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Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones

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Nuwan De Silva N., Lisic E., Albu T.

Open Chemistry

2006

vol. 4

issue 4

646-665

Recently, the synthesis and the NMR characterization of a series of eight alloxan-based thiosemicarbazones and semicarbazones were reported. These compounds exhibit a strongly hydrogenbonded hydrazinic proton that is a part of a characteristic six-membered ring. This proton is highly deshielded and resonates far downfield in the proton NMR spectra. In this report, mPW1PW91/6-31+G(d,p) calculations have been used to investigate the structure and other molecular properties of this series of eight compounds. The relationship between the 1H and 13C NMR chemical shifts and various geometric parameters was investigated, and linear relationships for proton peaks that are involved in hydrogen-bond interactions were found.

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1 Open Chemistry

1 2006

1 Albu T.

1 Lisic E.

1 Nuwan De Silva N.

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Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones