Somchai Keawwangchai, Thawatchai Tuntulani, Vithaya Ruangpornvisuti
Apr 30, 2007
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Journal
Journal of Molecular Structure
Abstract
Abstract The optimized structures of the 3,6-di(hexylthioureido)acridine conformers were obtained using density functional theory (DFT) and ONIOM methods. Three conformers of 3,6-di(hexylthioureido)acridine and their corresponding protonated forms were found. Single-point energies calculations were obtained using second-order Moller–Plesset at the MP2(fc)/6-31G(d) level. The computed 1 H NMR chemical shifts referenced to TMS in DMSO for all conformers were obtained. The presence of symmetrical conformers of the neutral and protonated structures were confirmed by the 1 H NMR measurement. The measured and computed IR spectra of the neutral and protonated species of 3,6-di(hexylthioureido)acridine were obtained and compared.