3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究

doi:10.3866/PKU.WHXB201210151

物理化学学报 >> 2013, Vol. 29 >> Issue (01): 55-63.doi: 10.3866/PKU.WHXB201210151

3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究

AL-SEHEMI Abdullah G.^1,2, Al-AMRI Reem S. Abdulaziz¹, IRFAN Ahmad¹

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

收稿日期:2012-07-04 修回日期:2012-10-13 发布日期:2012-12-14
通讯作者: IRFAN Ahmad, AL-SEHEMI A.G. E-mail:irfaahmad@gmail.com; agmasq@gmail.com
基金资助:
AL-AMRI ReemS. Abdulaziz was supported by the King Abdul Aziz City of Science and Technology (KACST) (GSP-18-138).

Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolinone Derivatives

AL-SEHEMI Abdullah G.^1,2, Al-AMRI Reem S. Abdulaziz¹, IRFAN Ahmad¹

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:2012-07-04 Revised:2012-10-13 Published:2012-12-14
Supported by:
AL-AMRI ReemS. Abdulaziz was supported by the King Abdul Aziz City of Science and Technology (KACST) (GSP-18-138).

摘要/Abstract

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.

关键词: 3-Monoacylaminoquinazolinones, Density functional theory, Geometry, NMR, IR

Abstract:

Key words: 3-Monoacylaminoquinazolinones, Density functional theory, Geometry, NMR, IR

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AL-SEHEMI Abdullah G., Al-AMRI Reem S. Abdulaziz, IRFAN Ahmad. 3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究[J]. 物理化学学报, 2013, 29(01), 55-63. doi: 10.3866/PKU.WHXB201210151

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

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201210151

https://www.whxb.pku.edu.cn/CN/Y2013/V29/I01/55

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3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究

Characterization and Density Functional Theory Investigations of 3-Monoacylaminoquinazolinone Derivatives

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