Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide

The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak AsO interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-04, Vol.17 (16), p.11020-11027
Main Authors: Guńka, Piotr A, Gontarz, Zygmunt, Zachara, Janusz
Format: Article
Language:English
Subjects:
Arsenic
Charge density
Crystal structure
Dispersions
Electron density
Mathematical analysis
Oxides
Recognition
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03
cites cdi_FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03
container_end_page 11027
container_issue 16
container_start_page 11020
container_title Physical chemistry chemical physics : PCCP
container_volume 17
creator Guńka, Piotr A
Gontarz, Zygmunt
Zachara, Janusz
description The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak AsO interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial dispersion of arsenic lone electron pairs into three domains is observed in the Laplacian of electron density as well as in the electron localization function. It results from the clustering of As atomic cores in the crystal structure and/or from the presence of strong As-O bonds. A similar phenomenon is recognized in the crystal structures of antimonates(III) and bismuthates(III) of alkaline metals indicating that this could be a more general feature worthy of further investigations.
doi_str_mv 10.1039/c4cp05656f
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1685832048</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1685832048</sourcerecordid><originalsourceid>FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03</originalsourceid><addsrcrecordid>eNqNkFFLwzAQx4Mobk5f_ADSxylUkzZJ0yeR4rQwUFCfS5pcNNK1NWlh-_ZmTvfsy91x_P538EPonOBrgtP8RlHVY8YZNwdoSihP4xwLerifMz5BJ95_YowJI-kxmiRMJDRh2RSpl14OVjaRtr4H523XRp2Jmq6FCBpQgwuLXlrnb-MY1gGxK2iHEFAf0r1DpKH1dthsQ2qsrYqk89BaNS_L8jLq1lbDKToysvFw9ttn6G1x_1o8xsunh7K4W8YqTfAQG04TojnnWOU0y4zB1Eitck6oqEGHItNcacMME1mmTSJqwbBWtcy1yWucztB8d7d33dcIfqhW1itoGtlCN_qKcMFEeEXFP9As4ZiLnAX0aocq13nvwFR9cCDdpiK42vqvClo8__hfBPji9-5Yr0Dv0T_h6TejB4DU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1672606895</pqid></control><display><type>article</type><title>Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide</title><source>Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)</source><creator>Guńka, Piotr A ; Gontarz, Zygmunt ; Zachara, Janusz</creator><creatorcontrib>Guńka, Piotr A ; Gontarz, Zygmunt ; Zachara, Janusz</creatorcontrib><description>The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak AsO interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial dispersion of arsenic lone electron pairs into three domains is observed in the Laplacian of electron density as well as in the electron localization function. It results from the clustering of As atomic cores in the crystal structure and/or from the presence of strong As-O bonds. A similar phenomenon is recognized in the crystal structures of antimonates(III) and bismuthates(III) of alkaline metals indicating that this could be a more general feature worthy of further investigations.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c4cp05656f</identifier><identifier>PMID: 25824257</identifier><language>eng</language><publisher>England</publisher><subject>Arsenic ; Charge density ; Crystal structure ; Dispersions ; Electron density ; Mathematical analysis ; Oxides ; Recognition</subject><ispartof>Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (16), p.11020-11027</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03</citedby><cites>FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25824257$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Guńka, Piotr A</creatorcontrib><creatorcontrib>Gontarz, Zygmunt</creatorcontrib><creatorcontrib>Zachara, Janusz</creatorcontrib><title>Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak AsO interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial dispersion of arsenic lone electron pairs into three domains is observed in the Laplacian of electron density as well as in the electron localization function. It results from the clustering of As atomic cores in the crystal structure and/or from the presence of strong As-O bonds. A similar phenomenon is recognized in the crystal structures of antimonates(III) and bismuthates(III) of alkaline metals indicating that this could be a more general feature worthy of further investigations.</description><subject>Arsenic</subject><subject>Charge density</subject><subject>Crystal structure</subject><subject>Dispersions</subject><subject>Electron density</subject><subject>Mathematical analysis</subject><subject>Oxides</subject><subject>Recognition</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqNkFFLwzAQx4Mobk5f_ADSxylUkzZJ0yeR4rQwUFCfS5pcNNK1NWlh-_ZmTvfsy91x_P538EPonOBrgtP8RlHVY8YZNwdoSihP4xwLerifMz5BJ95_YowJI-kxmiRMJDRh2RSpl14OVjaRtr4H523XRp2Jmq6FCBpQgwuLXlrnb-MY1gGxK2iHEFAf0r1DpKH1dthsQ2qsrYqk89BaNS_L8jLq1lbDKToysvFw9ttn6G1x_1o8xsunh7K4W8YqTfAQG04TojnnWOU0y4zB1Eitck6oqEGHItNcacMME1mmTSJqwbBWtcy1yWucztB8d7d33dcIfqhW1itoGtlCN_qKcMFEeEXFP9As4ZiLnAX0aocq13nvwFR9cCDdpiK42vqvClo8__hfBPji9-5Yr0Dv0T_h6TejB4DU</recordid><startdate>20150428</startdate><enddate>20150428</enddate><creator>Guńka, Piotr A</creator><creator>Gontarz, Zygmunt</creator><creator>Zachara, Janusz</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20150428</creationdate><title>Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide</title><author>Guńka, Piotr A ; Gontarz, Zygmunt ; Zachara, Janusz</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Arsenic</topic><topic>Charge density</topic><topic>Crystal structure</topic><topic>Dispersions</topic><topic>Electron density</topic><topic>Mathematical analysis</topic><topic>Oxides</topic><topic>Recognition</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Guńka, Piotr A</creatorcontrib><creatorcontrib>Gontarz, Zygmunt</creatorcontrib><creatorcontrib>Zachara, Janusz</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Guńka, Piotr A</au><au>Gontarz, Zygmunt</au><au>Zachara, Janusz</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2015-04-28</date><risdate>2015</risdate><volume>17</volume><issue>16</issue><spage>11020</spage><epage>11027</epage><pages>11020-11027</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak AsO interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial dispersion of arsenic lone electron pairs into three domains is observed in the Laplacian of electron density as well as in the electron localization function. It results from the clustering of As atomic cores in the crystal structure and/or from the presence of strong As-O bonds. A similar phenomenon is recognized in the crystal structures of antimonates(III) and bismuthates(III) of alkaline metals indicating that this could be a more general feature worthy of further investigations.</abstract><cop>England</cop><pmid>25824257</pmid><doi>10.1039/c4cp05656f</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1463-9076
ispartof Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (16), p.11020-11027
issn 1463-9076
1463-9084
language eng
recordid cdi_proquest_miscellaneous_1685832048
source Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)
subjects Arsenic
Charge density
Crystal structure
Dispersions
Electron density
Mathematical analysis
Oxides
Recognition
title Spatial dispersion of lone electron pairs?--experimental charge density of cubic arsenic(III) oxide
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-23T13%3A53%3A07IST&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=Spatial%20dispersion%20of%20lone%20electron%20pairs?--experimental%20charge%20density%20of%20cubic%20arsenic(III)%20oxide&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Gu%C5%84ka,%20Piotr%20A&rft.date=2015-04-28&rft.volume=17&rft.issue=16&rft.spage=11020&rft.epage=11027&rft.pages=11020-11027&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c4cp05656f&rft_dat=%3Cproquest_cross%3E1685832048%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c320t-f6421d6660c9477ff04fadc96148bed48ba39cdf5f5877df28b850dcba9df9b03%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1672606895&rft_id=info:pmid/25824257&rfr_iscdi=true