Molecular structures of 3, 6-di (hexylthioureido) acridine conformers, their protonation, 1 H NMR and IR analyses: Theoretical and experimental studies

…, T Tuntulani, V Ruangpornvisuti

Index: Keawwangchai, Somchai; Tuntulani, Thawatchai; Ruangpornvisuti, Vithaya Journal of Molecular Structure, 2007 , vol. 832, # 1-3 p. 16 - 25

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Citation Number: 2

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 Møller–Plesset at the MP2 (fc)/6-31G (d) level. The computed 1H NMR chemical shifts referenced to TMS in DMSO ...