دورية أكاديمية
Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions
| العنوان: | Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions |
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| المؤلفون: | Trujillo, Cristina, Rodríguez Sanz, Ana Angustias, Rozas, Isabel |
| المساهمون: | Universidade de Santiago de Compostela. Departamento de Química Física |
| بيانات النشر: | MDPI |
| المجموعة: | Minerva - Repositorio institucional da Universidade de Santiago de Compostela (USC) |
| مصطلحات موضوعية: | Guanidinium cation, Aromatic amino acids, cation-π interactions, Hydrogen bond, Non-covalent interactions, Aromaticity |
| الوصف: | Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, histidine, tryptophan and tyrosine) using DFT methods and PCM-water solvation. Both hydrogen bonds and cation-π interactions have been found upon complexation. These interactions have been characterized by means of the analysis of the molecular electron density using the Atoms-in-Molecules approach as well as the orbital interactions using the Natural Bond Orbital methodology. Finally, the effect that the cation-π and hydrogen bond interactions exert on the aromaticity of the corresponding amino acids has been evaluated by calculating the theoretical NICS values, finding that the aromatic character was not heavily modified upon complexation ; A.A.R.S. thanks the financial support from the Ministerio de Ciencia e Innovación and the ERDF 2007–2013 (Grant No. CTQ2009-12524), to the Centro de Supercomputación de Galicia (CESGA) for the use of their computers and to the Spanish Ministerio de Ciencia e Innovación for a FPI grant ; SI |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1420-3049 |
| العلاقة: | https://doi.org/10.3390/molecules20059214Test; Trujillo, C.; Rodriguez-Sanz, A.A.; Rozas, I. Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions. Molecules 2015, 20, 9214-9228; http://hdl.handle.net/10347/22451Test |
| DOI: | 10.3390/molecules20059214 |
| الإتاحة: | https://doi.org/10.3390/molecules20059214Test http://hdl.handle.net/10347/22451Test |
| حقوق: | © 2015 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0Test/) ; http://creativecommons.org/licenses/by/4.0Test/ ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.8D5706E0 |
| قاعدة البيانات: | BASE |
| تدمد: | 14203049 |
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| DOI: | 10.3390/molecules20059214 |