Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds

Realization of planar tetracoordinate arrangements of nitrogen atoms is challenging because their preference for localized bonding (caused by its high electronegativity) makes them typically tricoordinate. This is especially true for the more electronegative oxygen atoms. Herein, we computationally...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2024-02, Vol.160 (5)
Main Authors: Jin, Bo, Wang, Zai-Ran, Wu, Yan-Bo
Format: Article
Language:English
Subjects:
Aromaticity
Bonding strength
Clusters
Dynamic stability
Electronegativity
Nitrogen atoms
Oxygen atoms
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites cdi_FETCH-LOGICAL-c343t-574af8ed9c8139858f97b2d8534094499729dd4815a5f3e59197c24641c57b593
container_end_page
container_issue 5
container_start_page
container_title The Journal of chemical physics
container_volume 160
creator Jin, Bo
Wang, Zai-Ran
Wu, Yan-Bo
description Realization of planar tetracoordinate arrangements of nitrogen atoms is challenging because their preference for localized bonding (caused by its high electronegativity) makes them typically tricoordinate. This is especially true for the more electronegative oxygen atoms. Herein, we computationally designed two clusters NBe4H4− and OBe4H4; they contain a planar tetracoordinate nitrogen (ptN) and planar tetracoordinate oxygen (ptO) atom, respectively. Remarkably, the former is a dynamically stable global minimum, while the latter is not. The bonding analysis proves that planar tetracoordination in NBe4H4− favors over tricoordination because of the presence of multicenter delocalized bonds. In contrast, the planar tricoordination dominates due to its weak delocalized bonding ability of oxygen in the OBe4H4 cluster. Moreover, the 6σ/2π double aromaticity due to multicenter delocalized bonds allows the NBe4H4− cluster to obtain additional stability. This cluster is a promising synthetic due its dynamic and thermodynamic stability.
doi_str_mv 10.1063/5.0188035
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1063_5_0188035</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2925485784</sourcerecordid><originalsourceid>FETCH-LOGICAL-c343t-574af8ed9c8139858f97b2d8534094499729dd4815a5f3e59197c24641c57b593</originalsourceid><addsrcrecordid>eNp90btKBDEUBuAgiq6XwheQgI0Ks-Y6SSpR8QaiFms9ZDIZjcwmmmQKfQJrH9EncZZdFSysAicfP-fwA7CN0Rijkh7yMcJSIsqXwAgjqQpRKrQMRggRXKgSlWtgPaUnhBAWhK2CNSopw6WUI_A2sTlqE0JsnNfZwhBhju53cATvOu31MP0DvcsxPFgPnYf50cKbE8su2ef7BzRdn7KNMGVdu8692QbWr3Dad9kZ62c_dfBN2gQrre6S3Vq8G-D-_Gxyellc315cnR5fF4YymgsumG6lbZSRmCrJZatETRrJKUOKMaUEUU3DJOaat9RyhZUwhJUMGy5qrugG2JvnPsfw0tuUq6lLxnbDWTb0qSKKcCa5kGygu3_oU-ijH7abKUIwEaUY1P5cmRhSiratnqOb6vhaYVTNCql4tShksDuLxL6e2uZHfjcwgIM5SMZlnV3w_6R9Aew1k0M</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2922212767</pqid></control><display><type>article</type><title>Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds</title><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><source>AIP Journals (American Institute of Physics)</source><creator>Jin, Bo ; Wang, Zai-Ran ; Wu, Yan-Bo</creator><creatorcontrib>Jin, Bo ; Wang, Zai-Ran ; Wu, Yan-Bo</creatorcontrib><description>Realization of planar tetracoordinate arrangements of nitrogen atoms is challenging because their preference for localized bonding (caused by its high electronegativity) makes them typically tricoordinate. This is especially true for the more electronegative oxygen atoms. Herein, we computationally designed two clusters NBe4H4− and OBe4H4; they contain a planar tetracoordinate nitrogen (ptN) and planar tetracoordinate oxygen (ptO) atom, respectively. Remarkably, the former is a dynamically stable global minimum, while the latter is not. The bonding analysis proves that planar tetracoordination in NBe4H4− favors over tricoordination because of the presence of multicenter delocalized bonds. In contrast, the planar tricoordination dominates due to its weak delocalized bonding ability of oxygen in the OBe4H4 cluster. Moreover, the 6σ/2π double aromaticity due to multicenter delocalized bonds allows the NBe4H4− cluster to obtain additional stability. This cluster is a promising synthetic due its dynamic and thermodynamic stability.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0188035</identifier><identifier>PMID: 38341688</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Aromaticity ; Bonding strength ; Clusters ; Dynamic stability ; Electronegativity ; Nitrogen atoms ; Oxygen atoms</subject><ispartof>The Journal of chemical physics, 2024-02, Vol.160 (5)</ispartof><rights>Author(s)</rights><rights>2024 Author(s). Published under an exclusive license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c343t-574af8ed9c8139858f97b2d8534094499729dd4815a5f3e59197c24641c57b593</cites><orcidid>0000-0001-6032-9957 ; 0000-0002-6401-9961</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/5.0188035$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,778,780,791,27900,27901,76351</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38341688$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jin, Bo</creatorcontrib><creatorcontrib>Wang, Zai-Ran</creatorcontrib><creatorcontrib>Wu, Yan-Bo</creatorcontrib><title>Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Realization of planar tetracoordinate arrangements of nitrogen atoms is challenging because their preference for localized bonding (caused by its high electronegativity) makes them typically tricoordinate. This is especially true for the more electronegative oxygen atoms. Herein, we computationally designed two clusters NBe4H4− and OBe4H4; they contain a planar tetracoordinate nitrogen (ptN) and planar tetracoordinate oxygen (ptO) atom, respectively. Remarkably, the former is a dynamically stable global minimum, while the latter is not. The bonding analysis proves that planar tetracoordination in NBe4H4− favors over tricoordination because of the presence of multicenter delocalized bonds. In contrast, the planar tricoordination dominates due to its weak delocalized bonding ability of oxygen in the OBe4H4 cluster. Moreover, the 6σ/2π double aromaticity due to multicenter delocalized bonds allows the NBe4H4− cluster to obtain additional stability. This cluster is a promising synthetic due its dynamic and thermodynamic stability.</description><subject>Aromaticity</subject><subject>Bonding strength</subject><subject>Clusters</subject><subject>Dynamic stability</subject><subject>Electronegativity</subject><subject>Nitrogen atoms</subject><subject>Oxygen atoms</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp90btKBDEUBuAgiq6XwheQgI0Ks-Y6SSpR8QaiFms9ZDIZjcwmmmQKfQJrH9EncZZdFSysAicfP-fwA7CN0Rijkh7yMcJSIsqXwAgjqQpRKrQMRggRXKgSlWtgPaUnhBAWhK2CNSopw6WUI_A2sTlqE0JsnNfZwhBhju53cATvOu31MP0DvcsxPFgPnYf50cKbE8su2ef7BzRdn7KNMGVdu8692QbWr3Dad9kZ62c_dfBN2gQrre6S3Vq8G-D-_Gxyellc315cnR5fF4YymgsumG6lbZSRmCrJZatETRrJKUOKMaUEUU3DJOaat9RyhZUwhJUMGy5qrugG2JvnPsfw0tuUq6lLxnbDWTb0qSKKcCa5kGygu3_oU-ijH7abKUIwEaUY1P5cmRhSiratnqOb6vhaYVTNCql4tShksDuLxL6e2uZHfjcwgIM5SMZlnV3w_6R9Aew1k0M</recordid><startdate>20240207</startdate><enddate>20240207</enddate><creator>Jin, Bo</creator><creator>Wang, Zai-Ran</creator><creator>Wu, Yan-Bo</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-6032-9957</orcidid><orcidid>https://orcid.org/0000-0002-6401-9961</orcidid></search><sort><creationdate>20240207</creationdate><title>Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds</title><author>Jin, Bo ; Wang, Zai-Ran ; Wu, Yan-Bo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c343t-574af8ed9c8139858f97b2d8534094499729dd4815a5f3e59197c24641c57b593</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Aromaticity</topic><topic>Bonding strength</topic><topic>Clusters</topic><topic>Dynamic stability</topic><topic>Electronegativity</topic><topic>Nitrogen atoms</topic><topic>Oxygen atoms</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jin, Bo</creatorcontrib><creatorcontrib>Wang, Zai-Ran</creatorcontrib><creatorcontrib>Wu, Yan-Bo</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jin, Bo</au><au>Wang, Zai-Ran</au><au>Wu, Yan-Bo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2024-02-07</date><risdate>2024</risdate><volume>160</volume><issue>5</issue><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Realization of planar tetracoordinate arrangements of nitrogen atoms is challenging because their preference for localized bonding (caused by its high electronegativity) makes them typically tricoordinate. This is especially true for the more electronegative oxygen atoms. Herein, we computationally designed two clusters NBe4H4− and OBe4H4; they contain a planar tetracoordinate nitrogen (ptN) and planar tetracoordinate oxygen (ptO) atom, respectively. Remarkably, the former is a dynamically stable global minimum, while the latter is not. The bonding analysis proves that planar tetracoordination in NBe4H4− favors over tricoordination because of the presence of multicenter delocalized bonds. In contrast, the planar tricoordination dominates due to its weak delocalized bonding ability of oxygen in the OBe4H4 cluster. Moreover, the 6σ/2π double aromaticity due to multicenter delocalized bonds allows the NBe4H4− cluster to obtain additional stability. This cluster is a promising synthetic due its dynamic and thermodynamic stability.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>38341688</pmid><doi>10.1063/5.0188035</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0001-6032-9957</orcidid><orcidid>https://orcid.org/0000-0002-6401-9961</orcidid><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2024-02, Vol.160 (5)
issn 0021-9606
1089-7690
language eng
recordid cdi_crossref_primary_10_1063_5_0188035
source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP Journals (American Institute of Physics)
subjects Aromaticity
Bonding strength
Clusters
Dynamic stability
Electronegativity
Nitrogen atoms
Oxygen atoms
title Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-25T12%3A09%3A59IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Tetracoordinate%20or%20tricoordinate?%20Planar%20tetracoordinate%20nitrogen%20in%20the%20NBe4H4%E2%88%92%20cluster%20stabilized%20by%20multicenter%20bonds&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Jin,%20Bo&rft.date=2024-02-07&rft.volume=160&rft.issue=5&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/5.0188035&rft_dat=%3Cproquest_cross%3E2925485784%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c343t-574af8ed9c8139858f97b2d8534094499729dd4815a5f3e59197c24641c57b593%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2922212767&rft_id=info:pmid/38341688&rfr_iscdi=true