SAPT: ligação de hidrogênio ou interação de van der Waals?

SAPT: ligação de hidrogênio ou interação de van der Waals?

It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Química Nova 2012, Vol.35 (10), p.2002-2012
Hauptverfasser: Oliveira, Boaz G., Araújo, Regiane C. M. U.
Format: Artikel
Sprache:eng
Schlagworte:
hydrogen bonds
SAPT
van der Waals interactions
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 2012
container_issue 10
container_start_page 2002
container_title Química Nova
container_volume 35
creator Oliveira, Boaz G.
Araújo, Regiane C. M. U.
description It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.
doi_str_mv 10.1590/S0100-40422012001000021
format Article
fullrecord <record><control><sourceid>doaj_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1590_S0100_40422012001000021</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><doaj_id>oai_doaj_org_article_aaa2843c1f95492fae57d0e22e0557ad</doaj_id><sourcerecordid>oai_doaj_org_article_aaa2843c1f95492fae57d0e22e0557ad</sourcerecordid><originalsourceid>FETCH-LOGICAL-c2171-a64303c422cc43110132e954166b875bfe982aaf161602c9e8ad368596f3240a3</originalsourceid><addsrcrecordid>eNplkE1KA0EQhXuhYIyewbnAaFX_zYybEIKaQEAhEZdNpac7dohp6YmC53EheI1czEkiceHq8d6Dr4rH2AXCJaoKriaAALkEyTkgh60D4HjEOofihJ02zaJNC1GoDutN-g_T62wZ5rT52nzGrHbZc6hTnG--VyFm8S0Lq7VLf-07rVpJ2RPRsumdsWPfqjv_1S57vL2ZDob5-P5uNOiPc8uxwJy0FCBs-5e1UiACCu4qJVHrWVmomXdVyYk8atTAbeVKqoUuVaW94BJIdNloz60jLcxrCi-UPkykYHZBTHNDaR3s0hki4qUUFn17oOKenCpqcJw7UKpouV1W7Fk2xaZJzh94CGa7o9ntaP7tKH4A33xnkg</addsrcrecordid><sourcetype>Open Website</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>SAPT: ligação de hidrogênio ou interação de van der Waals?</title><source>DOAJ Directory of Open Access Journals</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>Free Full-Text Journals in Chemistry</source><creator>Oliveira, Boaz G. ; Araújo, Regiane C. M. U.</creator><creatorcontrib>Oliveira, Boaz G. ; Araújo, Regiane C. M. U.</creatorcontrib><description>It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.</description><identifier>ISSN: 0100-4042</identifier><identifier>ISSN: 1678-7064</identifier><identifier>DOI: 10.1590/S0100-40422012001000021</identifier><language>eng</language><publisher>Sociedade Brasileira de Química</publisher><subject>hydrogen bonds ; SAPT ; van der Waals interactions</subject><ispartof>Química Nova, 2012, Vol.35 (10), p.2002-2012</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2171-a64303c422cc43110132e954166b875bfe982aaf161602c9e8ad368596f3240a3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,861,4010,27904,27905,27906</link.rule.ids></links><search><creatorcontrib>Oliveira, Boaz G.</creatorcontrib><creatorcontrib>Araújo, Regiane C. M. U.</creatorcontrib><title>SAPT: ligação de hidrogênio ou interação de van der Waals?</title><title>Química Nova</title><description>It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.</description><subject>hydrogen bonds</subject><subject>SAPT</subject><subject>van der Waals interactions</subject><issn>0100-4042</issn><issn>1678-7064</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>DOA</sourceid><recordid>eNplkE1KA0EQhXuhYIyewbnAaFX_zYybEIKaQEAhEZdNpac7dohp6YmC53EheI1czEkiceHq8d6Dr4rH2AXCJaoKriaAALkEyTkgh60D4HjEOofihJ02zaJNC1GoDutN-g_T62wZ5rT52nzGrHbZc6hTnG--VyFm8S0Lq7VLf-07rVpJ2RPRsumdsWPfqjv_1S57vL2ZDob5-P5uNOiPc8uxwJy0FCBs-5e1UiACCu4qJVHrWVmomXdVyYk8atTAbeVKqoUuVaW94BJIdNloz60jLcxrCi-UPkykYHZBTHNDaR3s0hki4qUUFn17oOKenCpqcJw7UKpouV1W7Fk2xaZJzh94CGa7o9ntaP7tKH4A33xnkg</recordid><startdate>2012</startdate><enddate>2012</enddate><creator>Oliveira, Boaz G.</creator><creator>Araújo, Regiane C. M. U.</creator><general>Sociedade Brasileira de Química</general><scope>AAYXX</scope><scope>CITATION</scope><scope>DOA</scope></search><sort><creationdate>2012</creationdate><title>SAPT: ligação de hidrogênio ou interação de van der Waals?</title><author>Oliveira, Boaz G. ; Araújo, Regiane C. M. U.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2171-a64303c422cc43110132e954166b875bfe982aaf161602c9e8ad368596f3240a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>hydrogen bonds</topic><topic>SAPT</topic><topic>van der Waals interactions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Oliveira, Boaz G.</creatorcontrib><creatorcontrib>Araújo, Regiane C. M. U.</creatorcontrib><collection>CrossRef</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Química Nova</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Oliveira, Boaz G.</au><au>Araújo, Regiane C. M. U.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>SAPT: ligação de hidrogênio ou interação de van der Waals?</atitle><jtitle>Química Nova</jtitle><date>2012</date><risdate>2012</risdate><volume>35</volume><issue>10</issue><spage>2002</spage><epage>2012</epage><pages>2002-2012</pages><issn>0100-4042</issn><issn>1678-7064</issn><abstract>It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.</abstract><pub>Sociedade Brasileira de Química</pub><doi>10.1590/S0100-40422012001000021</doi><tpages>11</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0100-4042
ispartof Química Nova, 2012, Vol.35 (10), p.2002-2012
issn 0100-4042
1678-7064
language eng
recordid cdi_crossref_primary_10_1590_S0100_40422012001000021
source DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; Free Full-Text Journals in Chemistry
subjects hydrogen bonds
SAPT
van der Waals interactions
title SAPT: ligação de hidrogênio ou interação de van der Waals?
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T16%3A12%3A44IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-doaj_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=SAPT:%20liga%C3%A7%C3%A3o%20de%20hidrog%C3%AAnio%20ou%20intera%C3%A7%C3%A3o%20de%20van%20der%20Waals?&rft.jtitle=Qu%C3%ADmica%20Nova&rft.au=Oliveira,%20Boaz%20G.&rft.date=2012&rft.volume=35&rft.issue=10&rft.spage=2002&rft.epage=2012&rft.pages=2002-2012&rft.issn=0100-4042&rft_id=info:doi/10.1590/S0100-40422012001000021&rft_dat=%3Cdoaj_cross%3Eoai_doaj_org_article_aaa2843c1f95492fae57d0e22e0557ad%3C/doaj_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_doaj_id=oai_doaj_org_article_aaa2843c1f95492fae57d0e22e0557ad&rfr_iscdi=true