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

Abstract

Abstract: 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.

Key words: Fomic acid, Dimer, Proton transfer, Potential energy curve, Blue shift of n→π^* band

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Feng Jikang, Wang Qiming, Gao Zhiming, Li Jun, Li Zhiru . Molecular Orbital Studies of n→π^* Transitions of Formic Acid Monomer and Dimer Proton Transfer[J]. Chem. J. Chinese Universities, 1990, 11(5): 485.

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

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