{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360011144840255488.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1002/wcms.1345"}},{"identifier":{"@type":"URI","@value":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.1345"}},{"identifier":{"@type":"URI","@value":"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1345"}},{"identifier":{"@type":"URI","@value":"https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1345"}},{"identifier":{"@type":"URI","@value":"https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1345"}}],"dc:title":[{"@value":"Energy decomposition analysis"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major components. The instantaneous interaction energy Δ<jats:italic>E</jats:italic><jats:sub>int</jats:sub>between two fragments A and B in a molecule A–B is partitioned in three terms, namely (1) the quasiclassical electrostatic interaction Δ<jats:italic>E</jats:italic><jats:sub>elstat</jats:sub>between the fragments; (2) the repulsive exchange (Pauli) interaction Δ<jats:italic>E</jats:italic><jats:sub>Pauli</jats:sub>between electrons of the two fragments having the same spin, and (3) the orbital (covalent) interaction Δ<jats:italic>E</jats:italic><jats:sub>orb</jats:sub>which comes from the orbital relaxation and the orbital mixing between the fragments. The latter term can be decomposed into contributions of orbitals with different symmetry which makes it possible to distinguish between σ, π, and δ bonding. After a short introduction into the theoretical background of the EDA we present illustrative examples of main group and transition metal chemistry. The results show that the EDA terms can be interpreted in chemically meaningful way thus providing a bridge between quantum chemical calculations and heuristic bonding models of traditional chemistry. The extension to the EDA–Natural Orbitals for Chemical Valence (NOCV) method makes it possible to breakdown the orbital term Δ<jats:italic>E</jats:italic><jats:sub>orb</jats:sub>into pairwise orbital contributions of the interacting fragments. The method provides a bridge between MO correlations diagrams and pairwise orbital interactions, which have been shown in the past to correlate with the structures and reactivities of molecules. There is a link between frontier orbital theory and orbital symmetry rules and the quantitative charge‐ and energy partitioning scheme that is provided by the EDA–NOCV terms. The strength of the pairwise orbital interactions can quantitatively be estimated and the associated change in the electronic structure can be visualized by plotting the deformation densities.</jats:p><jats:p>This article is categorized under:<jats:list list-type=\"explicit-label\"><jats:list-item><jats:p>Structure and Mechanism > Molecular Structures</jats:p></jats:list-item><jats:list-item><jats:p>Electronic Structure Theory > Density Functional Theory</jats:p></jats:list-item><jats:list-item><jats:p>Computer and Information Science > Visualization</jats:p></jats:list-item></jats:list></jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380011144840255488","@type":"Researcher","foaf:name":[{"@value":"Lili Zhao"}],"jpcoar:affiliationName":[{"@value":"Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University Nanjing China"}]},{"@id":"https://cir.nii.ac.jp/crid/1380011144840255490","@type":"Researcher","foaf:name":[{"@value":"Moritz von Hopffgarten"}],"jpcoar:affiliationName":[{"@value":"Fachbereich Chemie Philipps‐Universität Marburg Marburg Germany"}]},{"@id":"https://cir.nii.ac.jp/crid/1380011144840255489","@type":"Researcher","foaf:name":[{"@value":"Diego M. Andrada"}],"jpcoar:affiliationName":[{"@value":"Fachbereich Chemie Philipps‐Universität Marburg Marburg Germany"}]},{"@id":"https://cir.nii.ac.jp/crid/1380011144840255491","@type":"Researcher","foaf:name":[{"@value":"Gernot Frenking"}],"jpcoar:affiliationName":[{"@value":"Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University Nanjing China"},{"@value":"Fachbereich Chemie Philipps‐Universität Marburg Marburg Germany"},{"@value":"Donostia International Physics Center (DIPC) Donostia Spain"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"17590876"},{"@type":"EISSN","@value":"17590884"}],"prism:publicationName":[{"@value":"WIREs Computational Molecular Science"}],"dc:publisher":[{"@value":"Wiley"}],"prism:publicationDate":"2017-11-10","prism:volume":"8","prism:number":"3","prism:startingPage":"e1345"},"reviewed":"false","dc:rights":["http://onlinelibrary.wiley.com/termsAndConditions#vor"],"url":[{"@id":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.1345"},{"@id":"https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1345"},{"@id":"https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1345"},{"@id":"https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1345"}],"createdAt":"2017-11-10","modifiedAt":"2024-06-28","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360286992992894976","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"High Vertical Carrier Mobilities of Organic Semiconductors Due to a Deposited Laid-Down Herringbone Structure Induced by a Reduced Graphene Oxide Template"}]},{"@id":"https://cir.nii.ac.jp/crid/1360290617499622272","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Palladium-Catalyzed Regioselective and Stereospecific Ring-Opening Cross-Coupling of Aziridines: Experimental and Computational Studies"}]},{"@id":"https://cir.nii.ac.jp/crid/1360294643853895936","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"[Pd(4-RSi-IPr)(allyl)Cl]/KCO/EtOH: A highly effective catalytic system for the Suzuki-Miyaura cross-coupling reaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360298757194665856","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution"}]},{"@id":"https://cir.nii.ac.jp/crid/1360580230616521472","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Stable Silapyramidanes"}]},{"@id":"https://cir.nii.ac.jp/crid/1360857593650086144","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E<sub>1</sub>E<sub>2</sub>)Fe(CO)<sub>2</sub>(CNAr<sup>Tripp2</sup>)<sub>2</sub> (E<sub>1</sub>E<sub>2</sub>=BF, CO, N<sub>2</sub>, CN<sup>−</sup>, or NO<sup>+</sup>)**"}]},{"@id":"https://cir.nii.ac.jp/crid/1390846609788539776","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Automatic Drawing of Orbital Correlation Diagrams. 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