Citation: AL-SEHEMI Abdullah G., Al-AMRI Reem S. Abdulaziz, IRFAN Ahmad. Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolinone Derivatives[J]. Acta Physico-Chimica Sinica, ;2013, 29(01): 55-63. doi: 10.3866/PKU.WHXB201210151 shu

Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolinone Derivatives

1.
1 Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia;
2 Unit of Science and Technology, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia

Received Date: 4 July 2012
Available Online: 15 October 2012
Fund Project: AL-AMRI ReemS. Abdulaziz was supported by the King Abdul Aziz City of Science and Technology (KACST) (GSP-18-138). (KACST) (GSP-18-138)

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 od agreement with experimental values at both theoretical levels.
- 3-Monoacylaminoquinazolinones,
- Density functional theory,
- Geometry,
- NMR,
- IR
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