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Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach
Author(s) -
Oba Yuki,
Tachikawa Masanori
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24641
Subject(s) - aspartame , conformational isomerism , chemistry , ab initio , positron , binding energy , molecule , molecular orbital , dipole , ab initio quantum chemistry methods , computational chemistry , atomic physics , physics , electron , organic chemistry , nuclear physics , biochemistry
The feature of positron binding to aspartame molecule was analyzed using the ab initio multicomponent molecular orbital method. All nine stable conformers for aspartame molecule have positive positron affinity (the binding energy of a positron) values, which means that a positron can be attached to parent aspartame molecule. Analyzing the positronic orbitals of positronic aspartame conformers and the electrostatic potential maps of the corresponding parent molecules, we found that long‐range electrostatic interaction is the most crucial role in positron binding to aspartame molecule. We theoretically confirmed the possibility of positron binding to the conformers of aspartame molecule with strong dipole moment. © 2014 Wiley Periodicals, Inc.