Calculation of proton transfers in hydrogen bonding interactions with semi-empirical MNDO/H |
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Institution: | 1. School of Energy, Materials, and Chemical Engineering, Korea University of Technology and Education, Cheonan 330-708, Republic of Korea;2. High Temperature Energy Materials Research Center, Korea Institute of Science and Technology, Seoul 136-791, Republic of Korea |
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Abstract: | A method for calculating proton transfer enthalpies by a proper modification of the recent H-bonding version of MNDO is presented. This method perceives the proton as being both “bonded” and “hydrogen bonded” to the two electronegative atoms involved in the hydrogen bond: as it moves from one potential minimum at X-H---Y to the other at X---H-Y, a hydrogen bonding function is attached to the proportion of the distance that is to be traversed. The method is applied to two proton transfers within anionic oxygen H-bonded complexes and is shown to reduce the previously calculated barriers which were too high. Gas phase results for the single step of proton transfer over a barrier are required to evaluate the results obtained by this method. |
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