Calculation of proton transfers in hydrogen bonding interactions with semi-empirical MNDO/H

Amiram Goldblum

doi:10.1016/0166-1280(88)80120-9

Calculation of proton transfers in hydrogen bonding interactions with semi-empirical MNDO/H

Amiram Goldblum^*

^*Corresponding author for this work

School of Pharmacy

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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.

Original language	English
Pages (from-to)	153-163
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	179
Issue number	1
DOIs	https://doi.org/10.1016/0166-1280(88)80120-9
State	Published - Oct 1988

Bibliographical note

Funding Information:
A grant from the Authority for Researcha nd Developmento f the Hebrew University of Jerusalemi s gratefullya cknowledgedC. omputert ime was pro-videdb y the HebrewU niversity ComputationC enter.

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author = "Amiram Goldblum",

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N2 - 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.

AB - 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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Calculation of proton transfers in hydrogen bonding interactions with semi-empirical MNDO/H

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