Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms

This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms...

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Fecha de publicación:: 2016

Institución:: Universidad Tecnológica de Bolívar

Repositorio:: Repositorio Institucional UTB

Idioma:: eng

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dc.title.none.fl_str_mv	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
title	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
spellingShingle	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms 17O-RMN Activation entropy Derivative indices Discrete derivative Free valence GDIs Reactivity Resonance energy Structural interpretation Chemical binding Conjugation Entropy Proton nuclear magnetic resonance Quantitative study Theoretical model Writing Algorithm Chemistry Computer graphics Drug design Entropy Drug Algorithms Computer graphics Drug design Entropy Pharmaceutical Preparations
title_short	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
title_full	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
title_fullStr	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
title_full_unstemmed	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
title_sort	Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
dc.subject.keywords.none.fl_str_mv	17O-RMN Activation entropy Derivative indices Discrete derivative Free valence GDIs Reactivity Resonance energy Structural interpretation Chemical binding Conjugation Entropy Proton nuclear magnetic resonance Quantitative study Theoretical model Writing Algorithm Chemistry Computer graphics Drug design Entropy Drug Algorithms Computer graphics Drug design Entropy Pharmaceutical Preparations
topic	17O-RMN Activation entropy Derivative indices Discrete derivative Free valence GDIs Reactivity Resonance energy Structural interpretation Chemical binding Conjugation Entropy Proton nuclear magnetic resonance Quantitative study Theoretical model Writing Algorithm Chemistry Computer graphics Drug design Entropy Drug Algorithms Computer graphics Drug design Entropy Pharmaceutical Preparations
description	This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms. © 2016 by the authors; licensee MDPI, Basel, Switzerland.
publishDate	2016
dc.date.issued.none.fl_str_mv	2016
dc.date.accessioned.none.fl_str_mv	2019-11-06T19:05:17Z
dc.date.available.none.fl_str_mv	2019-11-06T19:05:17Z
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dc.type.spa.none.fl_str_mv	Artículo
status_str	publishedVersion
dc.identifier.citation.none.fl_str_mv	International Journal of Molecular Sciences; Vol. 17, Núm. 6
dc.identifier.issn.none.fl_str_mv	1661-6596
dc.identifier.uri.none.fl_str_mv	https://hdl.handle.net/20.500.12585/8747
dc.identifier.doi.none.fl_str_mv	10.3390/ijms17060812
dc.identifier.instname.none.fl_str_mv	Universidad Tecnológica de Bolívar
dc.identifier.reponame.none.fl_str_mv	Repositorio UTB
identifier_str_mv	International Journal of Molecular Sciences; Vol. 17, Núm. 6 1661-6596 10.3390/ijms17060812 Universidad Tecnológica de Bolívar Repositorio UTB
url	https://hdl.handle.net/20.500.12585/8747
dc.language.iso.none.fl_str_mv	eng
language	eng
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dc.rights.cc.none.fl_str_mv	Atribución-NoComercial 4.0 Internacional
rights_invalid_str_mv	http://creativecommons.org/licenses/by-nc-nd/4.0/ Atribución-NoComercial 4.0 Internacional http://purl.org/coar/access_right/c_abf2
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dc.format.medium.none.fl_str_mv	Recurso electrónico
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dc.publisher.none.fl_str_mv	MDPI AG
publisher.none.fl_str_mv	MDPI AG
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institution	Universidad Tecnológica de Bolívar
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spelling	2019-11-06T19:05:17Z2019-11-06T19:05:17Z2016International Journal of Molecular Sciences; Vol. 17, Núm. 61661-6596https://hdl.handle.net/20.500.12585/874710.3390/ijms17060812Universidad Tecnológica de BolívarRepositorio UTBThis report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms. © 2016 by the authors; licensee MDPI, Basel, Switzerland.Pharmaceutical PreparationsRecurso electrónicoapplication/pdfengMDPI AGhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_abf2https://www2.scopus.com/inward/record.uri?eid=2-s2.0-85015581550&doi=10.3390%2fijms17060812&partnerID=40&md5=8979a8518765b7d09dde96eb958ba037Scopus 24824951000Scopus 55665599200Scopus 55363486500Scopus 57189382397Scopus 16025887100Scopus 14040865600Scopus 57189386344Scopus 7801534311Scopus 6506303343Scopus 57189385865Scopus 55364050900Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atomsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb117O-RMNActivation entropyDerivative indicesDiscrete derivativeFree valenceGDIsReactivityResonance energyStructural interpretationChemical bindingConjugationEntropyProton nuclear magnetic resonanceQuantitative studyTheoretical modelWritingAlgorithmChemistryComputer graphicsDrug designEntropyDrugAlgorithmsComputer graphicsDrug designEntropyPharmaceutical PreparationsMartínez-Santiago, O.Marrero-Ponce, Y.Barigye, S.J.Thu, H.L.T.Torres, JavierZambrano, C.H.Muñiz Olite, J.L.Cruz-Monteagudo, M.Vivas-Reyes, R.Infante, L.V.Artiles Martínez, L.M.Putz, M.V., Lacrămă, A.-M., Introducing spectral structure activity relationship (S-SAR) analysis. 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Phys, 62, 3399p. , [CrossRef]Organisation for Economic Co-Operation and Development, (2007) Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models, 154p. , OECD: Paris, FranceBarigye, S.J., Marrero-Ponce, Y., Zupan, J., Pérez-Giménez, F., Freitas, M.P., Structural and physicochemical interpretation of GT-STAF information theory-based indices (2015) Bull. Chem. Soc. Jpn, 88, pp. 97-109. , [CrossRef]Hoffmann, R., Qualitative thinking in the age of modern computational chemistry-Or what Lionel Salem knows (1998) J. Mol. Struct. THEOCHEM, 424, 3p. , [CrossRef]Marrero-Ponce, Y., Martínez-Santiago, O., Martínez López, Y., Barigye, S.J., Torrens, F., Derivatives in discrete mathematics: A novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application (2012) J. Comput. Aided Mol. 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Chem, 48, pp. 17-34http://purl.org/coar/resource_type/c_6501ORIGINALDOI10_3390ijms17060812.pdfapplication/pdf15982744https://repositorio.utb.edu.co/bitstream/20.500.12585/8747/1/DOI10_3390ijms17060812.pdf2faf8983f6439ea5ef6e01e5e0b7e06eMD51TEXTDOI10_3390ijms17060812.pdf.txtDOI10_3390ijms17060812.pdf.txtExtracted texttext/plain189926https://repositorio.utb.edu.co/bitstream/20.500.12585/8747/4/DOI10_3390ijms17060812.pdf.txt364a4152b34791caedfdf5eefd7211e0MD54THUMBNAILDOI10_3390ijms17060812.pdf.jpgDOI10_3390ijms17060812.pdf.jpgGenerated Thumbnailimage/jpeg93422https://repositorio.utb.edu.co/bitstream/20.500.12585/8747/5/DOI10_3390ijms17060812.pdf.jpg24bc298a384a72a5a6b3f262de1a3bccMD5520.500.12585/8747oai:repositorio.utb.edu.co:20.500.12585/87472023-05-26 16:14:33.082Repositorio Institucional UTBrepositorioutb@utb.edu.co

Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms

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