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http://dx.doi.org/10.5012/bkcs.2010.31.02.365

Multiconfiguration Molecular Mechanics Studies for the Potential Energy Surfaces of the Excited State Double Proton Transfer in the 1:1 7-Azaindole:H2O Complex  

Han, Jeong-A (Department of Chemistry, Kyung Hee University)
Kim, Yong-Ho (Department of Chemistry, Kyung Hee University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.2, 2010 , pp. 365-371 More about this Journal
Abstract
The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.
Keywords
Excited-state tautomerization; MCMM; Potential energy surface;
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