Tetrel Interactions from an Interacting Quantum Atoms Perspective.

Algorithms Models, Theoretical Quantum Theory
covalent interaction delocalization index energy partition interacting quantum atoms quantum theory of atoms in molecules self-energy

Journal

Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009

Informations de publication

Date de publication:
12 Jun 2019
Historique:
received: 17 05 2019
revised: 05 06 2019
accepted: 07 06 2019
entrez: 20 6 2019
pubmed: 20 6 2019
medline: 30 11 2019
Statut: epublish

Résumé

Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting quantum atoms (IQA) analysis of several simple complexes formed between an electrophilic fragment (A) (CH

Identifiants

DOI: 10.3390/molecules24122204 PMID: 31212835 PMC: PMC6632095
pubmed: 31212835
pii: molecules24122204
doi: 10.3390/molecules24122204
pmc: PMC6632095
pii:
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Subventions

Organisme : Ministerio de Economía, Industria y Competitividad, Gobierno de España
ID : PGC2018-095953-B-I00
Organisme : Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología
ID : FC-GRUPIN- IDI/2018/000117

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Auteurs

José Luis Casals-Sainz (JL)

Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain. jluiscasalssainz@gmail.com.

Aurora Costales Castro (AC)

Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain. costalesmaria@uniovi.es.
ORCID: 0000-0003-3815-8447

Evelio Francisco (E)

Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain. evelio@uniovi.es.

Ángel Martín Pendás (ÁM)

Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain. ampendas@uniovi.es.
ORCID: 0000-0002-4471-4000

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Algorithmes › Tetrel Interactions from an Interacting...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Tetrel Interactions from an Interacting...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Tetrel Interactions from an Interacting...