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中文摘要：
地面状态和激动状态的 intramolecular 质子转移 2- 的过程(2-R (ROH， NH2，嘘) 苯基(或 pyridyl )) benzoxazoles (或 benzothiazoles ) 被 DFT 方法调查。计算结果显示处于扎根的状态，在质子转移障碍和 intramolecular 氢之间有高关联(R=0.9950 ) 契约(IMHB ) 力量。在质子转移过程的 IMHB 的力量的增加导致一个更大的障碍贡献。Intramolecular 质子转移进程小径与在 IMHB 角度的变化价值的最小的差别一起。在里面激动状态，在 IMHB 和障碍之间有一种类似的关系。
英文摘要：
The ground- and excited-state intramolecular proton transfer processes of 2-（2-R （R=OH, NH2, SH） phenyl （or pyridyl）） benzoxazoles （or benzothiazoles） are investigated by the DFT methods. The calculated results indicate that in the ground state there is a high correlation （R=0.9950） between the proton transfer barrier and the intramolecular hydrogen bonds （IMHB） strength. The increase of the strength of IMHB in the proton transfer processes leads to a larger barrier contributions. Intramolecular proton transfer process pathway is along with the minimal difference of change value in the IMHB angle. In the excited-state, there is a similar relationship between the IMHB and the bartier.
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