Dissociation Mechanism of 6-APA reacted with a varying number of H+

DOI

10.2991/mebe-15.2015.49How to use a DOI?

Keywords

6-APA; Density Function Theory; beta lactam; ring-opening

Abstract

Properties of the products derived from the reaction of 6-aminopenicillanic acid (6-APA) with varying number of H+ have been researched by B3LYP method of the Density Function Theory (DFT) on the basis of 6-31G* sets. It is found that the products are all unstable, and easily open their beta lactam rings. The ring-opening pathway is closely related to the H+ number with which 6-APA reacted. Three ring-opening pathways of 6-APA were found by calculation, and the energy barrier of the three ring-opening pathways are respectively 37.54kJ/mol, 32.61kJ/mol and 2.63kJ/mol. Meanwhile we got the transition state structures and their unique negative imaginary frequency values. The correctness of the result was proved by intrinsic reaction coordinate (IRC) method.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Shuling Cui
AU  - Yuxi Ning
PY  - 2015/04
DA  - 2015/04
TI  - Dissociation Mechanism of 6-APA reacted with a varying number of H+
BT  - Proceedings of the 2015 International Conference on Materials, Environmental and Biological Engineering
PB  - Atlantis Press
SP  - 205
EP  - 208
SN  - 2352-5401
UR  - https://doi.org/10.2991/mebe-15.2015.49
DO  - 10.2991/mebe-15.2015.49
ID  - Cui2015/04
ER  -