RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium
The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the va...
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| creator | Dutra, José Diogo L Filho, Manoel A M Rocha, Gerd B Simas, Alfredo M Freire, Ricardo O |
| description | The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only. |
| doi_str_mv | 10.1371/journal.pone.0124372 |
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The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.</description><identifier>ISSN: 1932-6203</identifier><identifier>EISSN: 1932-6203</identifier><identifier>DOI: 10.1371/journal.pone.0124372</identifier><identifier>PMID: 26132289</identifier><language>eng</language><publisher>United States: Public Library of Science</publisher><subject>Algorithms ; Analysis ; Cerium ; Cerium - chemistry ; Computational chemistry ; Deoxyribonucleic acid ; DNA ; Laboratories ; Lanthanides ; Lanthanoid Series Elements - chemistry ; Lanthanum ; Lanthanum - chemistry ; Ligands ; Model accuracy ; Models, Chemical ; Nitrogen (Chemical element) ; Nitrogen atoms ; Oxygen ; Phosphate esters ; Praseodymium ; Praseodymium - chemistry ; Quantum chemistry ; Rare earth metal compounds</subject><ispartof>PloS one, 2015-07, Vol.10 (7), p.e0124372-e0124372</ispartof><rights>COPYRIGHT 2015 Public Library of Science</rights><rights>2015 Dutra et al. This is an open access article distributed under the terms of the Creative Commons Attribution License: http://creativecommons.org/licenses/by/4.0/ (the “License”), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>2015 Dutra et al 2015 Dutra et al</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c692t-6b6c375e0da8a1946870e3517c783a326b8b44f3ddd0b40ed8bba10d4265916f3</citedby><cites>FETCH-LOGICAL-c692t-6b6c375e0da8a1946870e3517c783a326b8b44f3ddd0b40ed8bba10d4265916f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4489505/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4489505/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,2096,2915,23845,27901,27902,53766,53768,79569,79570</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26132289$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Dutra, José Diogo L</creatorcontrib><creatorcontrib>Filho, Manoel A M</creatorcontrib><creatorcontrib>Rocha, Gerd B</creatorcontrib><creatorcontrib>Simas, Alfredo M</creatorcontrib><creatorcontrib>Freire, Ricardo O</creatorcontrib><title>RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium</title><title>PloS one</title><addtitle>PLoS One</addtitle><description>The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.</description><subject>Algorithms</subject><subject>Analysis</subject><subject>Cerium</subject><subject>Cerium - chemistry</subject><subject>Computational chemistry</subject><subject>Deoxyribonucleic acid</subject><subject>DNA</subject><subject>Laboratories</subject><subject>Lanthanides</subject><subject>Lanthanoid Series Elements - chemistry</subject><subject>Lanthanum</subject><subject>Lanthanum - chemistry</subject><subject>Ligands</subject><subject>Model accuracy</subject><subject>Models, Chemical</subject><subject>Nitrogen (Chemical element)</subject><subject>Nitrogen atoms</subject><subject>Oxygen</subject><subject>Phosphate esters</subject><subject>Praseodymium</subject><subject>Praseodymium - chemistry</subject><subject>Quantum chemistry</subject><subject>Rare earth metal compounds</subject><issn>1932-6203</issn><issn>1932-6203</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>BENPR</sourceid><sourceid>DOA</sourceid><recordid>eNqNk11v0zAUhiMEYqPwDxBEQkIg0eKvOA4XSFPFR6WijW1wa05sp3WVxMVOJvrvcddsWtAukC9inTzv6-S8PknyHKMZpjl-v3G9b6GebV1rZggTRnPyIDnGBSVTThB9eGd_lDwJYYNQRgXnj5MjwjElRBTHya_zbzi9MI01zdZ6q6BOv_fQdn2TztexHDq_-5CegYfGdMaHtHI-vfT2CmrTdukyomto--ZdOjfeRhW0Oj3zEIzTuyYWniaPKqiDeTY8J8mPz58u51-ny9Mvi_nJcqp4QbopL7mieWaQBgG4YFzkyNAM5yoXFCjhpSgZq6jWGpUMGS3KEjDSjPCswLyik-TlwXdbuyCH5gSJo3ueFYzkkVgcCO1gI7feNuB30oGV1wXnVxJ8Z1VtJEZYGIRKLYRimpZAy7JijLOKaVXxInp9HE7ry8ZoFXvhoR6Zjt-0di1X7koyJoos5jBJ3gwG3v3uTehk7LUydQ2tcf31d9OcxpRoRF_9g97_dwO1islI21Yunqv2pvKEEUREzmLok2R2DxWXjlmreJMqG-sjwduRIDKd-dOtoA9BLi7O_589_TlmX99h1wbqbh1c3XfWtWEMsgOovAvBm-q2yRjJ_SDcdEPuB0EOgxBlL-4GdCu6ufn0L2WwAs4</recordid><startdate>20150701</startdate><enddate>20150701</enddate><creator>Dutra, José Diogo L</creator><creator>Filho, Manoel A M</creator><creator>Rocha, Gerd B</creator><creator>Simas, Alfredo M</creator><creator>Freire, Ricardo O</creator><general>Public Library of Science</general><general>Public Library of Science (PLoS)</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>IOV</scope><scope>ISR</scope><scope>3V.</scope><scope>7QG</scope><scope>7QL</scope><scope>7QO</scope><scope>7RV</scope><scope>7SN</scope><scope>7SS</scope><scope>7T5</scope><scope>7TG</scope><scope>7TM</scope><scope>7U9</scope><scope>7X2</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8AO</scope><scope>8C1</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>ATCPS</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>C1K</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>H94</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>KB.</scope><scope>KB0</scope><scope>KL.</scope><scope>L6V</scope><scope>LK8</scope><scope>M0K</scope><scope>M0S</scope><scope>M1P</scope><scope>M7N</scope><scope>M7P</scope><scope>M7S</scope><scope>NAPCQ</scope><scope>P5Z</scope><scope>P62</scope><scope>P64</scope><scope>PATMY</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>PYCSY</scope><scope>RC3</scope><scope>7X8</scope><scope>5PM</scope><scope>DOA</scope></search><sort><creationdate>20150701</creationdate><title>RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium</title><author>Dutra, José Diogo L ; Filho, Manoel A M ; Rocha, Gerd B ; Simas, Alfredo M ; Freire, Ricardo O</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c692t-6b6c375e0da8a1946870e3517c783a326b8b44f3ddd0b40ed8bba10d4265916f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Algorithms</topic><topic>Analysis</topic><topic>Cerium</topic><topic>Cerium - 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Academic</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>PloS one</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dutra, José Diogo L</au><au>Filho, Manoel A M</au><au>Rocha, Gerd B</au><au>Simas, Alfredo M</au><au>Freire, Ricardo O</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium</atitle><jtitle>PloS one</jtitle><addtitle>PLoS One</addtitle><date>2015-07-01</date><risdate>2015</risdate><volume>10</volume><issue>7</issue><spage>e0124372</spage><epage>e0124372</epage><pages>e0124372-e0124372</pages><issn>1932-6203</issn><eissn>1932-6203</eissn><abstract>The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.</abstract><cop>United States</cop><pub>Public Library of Science</pub><pmid>26132289</pmid><doi>10.1371/journal.pone.0124372</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Algorithms Analysis Cerium Cerium - chemistry Computational chemistry Deoxyribonucleic acid DNA Laboratories Lanthanides Lanthanoid Series Elements - chemistry Lanthanum Lanthanum - chemistry Ligands Model accuracy Models, Chemical Nitrogen (Chemical element) Nitrogen atoms Oxygen Phosphate esters Praseodymium Praseodymium - chemistry Quantum chemistry Rare earth metal compounds |
| title | RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium |
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