甲酸及其二聚体质子转移n→π~*跃迁的分子轨道研究

Molecular Orbital Studies of n→π* Transitions of Formic Acid Monomer and Dimer Proton Transfer

用MINDO/3和INDO/S法研究了甲酸及其二聚体的质子转移行为,得到基态和激发态质子转移的位能曲线,解释了二体UV光谱中n→π~*吸收带的蓝移现象,并求得了过渡态的结构和能量。

The guound state, the lowest singlet and triplet n→π* states of the monomer and dimer of formic acid are studied with the MINDO/3 and INDO/S methods. The potential energy curves for the concerted transfer of two bridging protons are studied for all of the states. We explain the blue shift of the n→π*absorption band by the dimer with respect to the monomer successfully, and get the structure and energy of transition state.