Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolin

Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolinone

Derivatives

AL-SEHEMI Abdullah G;Al-AMRI Reem S.Abdulaziz;IRFAN Ahmad

【期刊名称】《物理化学学报》 【年(卷),期】2013(000)001

【摘要】Several 3-aminoquinazolin-4-(3H)-one derivatives were synthesized and characterized. Using proton nuclear magnetic resonance (NMR) spectra, we have investigated the barriers to rotation around the N―N bond as a function of temperature. Changes in the NMR spectra at high temperatures are explained in terms of hindered rotations of the N―N bond. Free energies of activation for the rate determining stereochemical process were calculated to be as high as 67-75 kJ·mol-1. Ground state molecular geometries and vibrational frequencies were calculated using the HF/6-31G** and B3LYP/6-31G** level of theories. The optimized bond lengths and bond angles are in good agreement with experimental values at both theoretical levels. 【总页数】9页(55-63) 【关键词】

【作者】AL-SEHEMI Abdullah G;Al-AMRI Reem S.Abdulaziz;IRFAN Ahmad

【作者单位】Department of Chemistry, Faculty of Science, King Khalid