New stable phases of glycine crystals

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dc.citation.journalTitleCHEMICAL PHYSICSspa
dc.contributor.authorGuerra, Doris
dc.contributor.authorGomez, Luis A.
dc.contributor.authorRestrepo, Albeiro
dc.contributor.authorDavid, Jorge
dc.contributor.departmentUniversidad EAFIT. Departamento de Cienciasspa
dc.contributor.researchgroupCiencias Biológicas y Bioprocesos (CIBIOP)spa
dc.date.accessioned2021-03-23T20:09:01Z
dc.date.available2021-03-23T20:09:01Z
dc.date.issued2020-02-01
dc.description.abstractA Density Functional Theory (DFT) study of the electronic, energetic, dynamical, and mechanical properties of new glycine molecular crystals is presented here. Our search of the potential energy surface (PES) reproduces the previously reported structures for alpha-, beta-, and gamma-glycine with P2(1/n), P2(1), P3(1) symmetries, respectively. In addition, we report three new orthorhombic (o), tetragonal (t), and monoclinic (m) crystals with P2(1)2(1)2(1), P4(3), and P2(1) symmetries. The crystals have wide band gaps, classifying them in the range of insulators. All three new phases have low mechanical hardness (< 3.2 GPa), characterizing them as soft crystals. Topological and local energetic properties of the electronic densities for the new crystalline phases of glycine have been calculated using the tools provided by the quantum theory of atoms in molecules (QTAIM) under periodic conditions. Typical NH center dot center dot center dot O, OH center dot center dot center dot O as well as secondary CH center dot center dot center dot O hydrogen bonds (HBs), act as the stabilizing factors resulting in large cohesive energies for the new phases of glycine crystals. Without exception, all types of HBs, for all new phases, perfectly fit the attractive region of a Lennard-Jones potential.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=9823
dc.identifier.doi10.1016/j.chemphys.2019.110645spa
dc.identifier.issn03010104spa
dc.identifier.issn18734421spa
dc.identifier.urihttp://hdl.handle.net/10784/26838
dc.language.isoengeng
dc.publisherElsevier BV
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85076476499&doi=10.1016%2fj.chemphys.2019.110645&partnerID=40&md5=d50fdd7d57fcb64c66617a2d5764dae8
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0301-0104
dc.sourceCHEMICAL PHYSICS
dc.subject.keywordGAMMA-GLYCINEeng
dc.subject.keywordAB-INITIOeng
dc.subject.keywordTHERMODYNAMIC PROPERTIESeng
dc.subject.keywordOPTICAL-PROPERTIESeng
dc.subject.keywordHYDROGEN-BONDeng
dc.subject.keywordAMINO-ACIDeng
dc.subject.keywordBETAeng
dc.subject.keywordDENSITYeng
dc.subject.keywordPOLYMORPHSeng
dc.subject.keywordSTABILITYeng
dc.titleNew stable phases of glycine crystalseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículo

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