Loading…
Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine
We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with N , N ′- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA) 2 . The results indicated that the coordination complex of U(BASP...
Saved in:
| Published in: | Nuclear science and techniques 2016-10, Vol.27 (5), p.43-50, Article 124 |
|---|---|
| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| 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-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3 |
| container_end_page | 50 |
| container_issue | 5 |
| container_start_page | 43 |
| container_title | Nuclear science and techniques |
| container_volume | 27 |
| creator | Lan, Wen-Bo Gao, Sha Lin, Ying-Wu Peng, Guo-Wen Nie, Chang-Ming |
| description | We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with
N
,
N
′- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA)
2
. The results indicated that the coordination complex of U(BASPDA)
2
could form two different structures with a ratio of 1:2. One was a parallel dislocation structure (PDS-U), in which the two BASPDAs’ middle benzene rings adopted a parallel dislocation with an angle of 56.64°, and the other was a staggered finger “+” structure (SFS-U), in which the two BASPDAs employed the staggered finger “+” shape. The binding energies, charge distribution, spectral properties, thermodynamic properties, molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other. |
| doi_str_mv | 10.1007/s41365-016-0107-5 |
| format | article |
| fullrecord | <record><control><sourceid>wanfang_jour_cross</sourceid><recordid>TN_cdi_wanfang_journals_hjs_e201605007</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><wanfj_id>hjs_e201605007</wanfj_id><sourcerecordid>hjs_e201605007</sourcerecordid><originalsourceid>FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3</originalsourceid><addsrcrecordid>eNp1kMtKAzEUhoMoWKsP4C4racFobtPpLKV4KZS6qW5DJnOmTZkmJZlaZucz-Ug-iSkVXLk4HA58_3_gQ-ia0TtGaX4fJROjjFA2SkNzkp2gHueMEsFkfop6CWJkTCU_RxcxrimVcpQVPeQXK_ABWmt0g637gNjapW6td9jXeBe0s7vNYPo-xMb7UFmnW6jw3rYrPL_F8-_PL4JLGweC6KbpGhx1Y03X2AocDIkn2xW4rklHZfXGOrhEZ7VuIlz97j56e3pcTF7I7PV5OnmYESNY0RLgEjJjqJByzIoxmErzkhViXOcCjMlZkee80gUAH5U547LOQJdUS12Jimel6KObY-9eu1q7pVr7XXDpo1qtowKeRNEsiUsgO4Im-BgD1Gob7EaHTjGqDmrVUa1KCXVQq7KU4cdMTKxbQvhr_z_0A-PFfaE</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine</title><source>Springer Link</source><creator>Lan, Wen-Bo ; Gao, Sha ; Lin, Ying-Wu ; Peng, Guo-Wen ; Nie, Chang-Ming</creator><creatorcontrib>Lan, Wen-Bo ; Gao, Sha ; Lin, Ying-Wu ; Peng, Guo-Wen ; Nie, Chang-Ming</creatorcontrib><description>We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with
N
,
N
′- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA)
2
. The results indicated that the coordination complex of U(BASPDA)
2
could form two different structures with a ratio of 1:2. One was a parallel dislocation structure (PDS-U), in which the two BASPDAs’ middle benzene rings adopted a parallel dislocation with an angle of 56.64°, and the other was a staggered finger “+” structure (SFS-U), in which the two BASPDAs employed the staggered finger “+” shape. The binding energies, charge distribution, spectral properties, thermodynamic properties, molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.</description><identifier>ISSN: 1001-8042</identifier><identifier>EISSN: 2210-3147</identifier><identifier>DOI: 10.1007/s41365-016-0107-5</identifier><language>eng</language><publisher>Singapore: Springer Singapore</publisher><subject>Energy ; Hadrons ; Heavy Ions ; Nuclear Energy ; Nuclear Physics</subject><ispartof>Nuclear science and techniques, 2016-10, Vol.27 (5), p.43-50, Article 124</ispartof><rights>Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Chinese Nuclear Society, Science Press China and Springer Science+Business Media Singapore 2016</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3</citedby><cites>FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/hjs-e/hjs-e.jpg</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids></links><search><creatorcontrib>Lan, Wen-Bo</creatorcontrib><creatorcontrib>Gao, Sha</creatorcontrib><creatorcontrib>Lin, Ying-Wu</creatorcontrib><creatorcontrib>Peng, Guo-Wen</creatorcontrib><creatorcontrib>Nie, Chang-Ming</creatorcontrib><title>Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine</title><title>Nuclear science and techniques</title><addtitle>NUCL SCI TECH</addtitle><description>We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with
N
,
N
′- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA)
2
. The results indicated that the coordination complex of U(BASPDA)
2
could form two different structures with a ratio of 1:2. One was a parallel dislocation structure (PDS-U), in which the two BASPDAs’ middle benzene rings adopted a parallel dislocation with an angle of 56.64°, and the other was a staggered finger “+” structure (SFS-U), in which the two BASPDAs employed the staggered finger “+” shape. The binding energies, charge distribution, spectral properties, thermodynamic properties, molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.</description><subject>Energy</subject><subject>Hadrons</subject><subject>Heavy Ions</subject><subject>Nuclear Energy</subject><subject>Nuclear Physics</subject><issn>1001-8042</issn><issn>2210-3147</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp1kMtKAzEUhoMoWKsP4C4racFobtPpLKV4KZS6qW5DJnOmTZkmJZlaZucz-Ug-iSkVXLk4HA58_3_gQ-ia0TtGaX4fJROjjFA2SkNzkp2gHueMEsFkfop6CWJkTCU_RxcxrimVcpQVPeQXK_ABWmt0g637gNjapW6td9jXeBe0s7vNYPo-xMb7UFmnW6jw3rYrPL_F8-_PL4JLGweC6KbpGhx1Y03X2AocDIkn2xW4rklHZfXGOrhEZ7VuIlz97j56e3pcTF7I7PV5OnmYESNY0RLgEjJjqJByzIoxmErzkhViXOcCjMlZkee80gUAH5U547LOQJdUS12Jimel6KObY-9eu1q7pVr7XXDpo1qtowKeRNEsiUsgO4Im-BgD1Gob7EaHTjGqDmrVUa1KCXVQq7KU4cdMTKxbQvhr_z_0A-PFfaE</recordid><startdate>20161001</startdate><enddate>20161001</enddate><creator>Lan, Wen-Bo</creator><creator>Gao, Sha</creator><creator>Lin, Ying-Wu</creator><creator>Peng, Guo-Wen</creator><creator>Nie, Chang-Ming</creator><general>Springer Singapore</general><general>School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China</general><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20161001</creationdate><title>Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine</title><author>Lan, Wen-Bo ; Gao, Sha ; Lin, Ying-Wu ; Peng, Guo-Wen ; Nie, Chang-Ming</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Energy</topic><topic>Hadrons</topic><topic>Heavy Ions</topic><topic>Nuclear Energy</topic><topic>Nuclear Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lan, Wen-Bo</creatorcontrib><creatorcontrib>Gao, Sha</creatorcontrib><creatorcontrib>Lin, Ying-Wu</creatorcontrib><creatorcontrib>Peng, Guo-Wen</creatorcontrib><creatorcontrib>Nie, Chang-Ming</creatorcontrib><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Nuclear science and techniques</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lan, Wen-Bo</au><au>Gao, Sha</au><au>Lin, Ying-Wu</au><au>Peng, Guo-Wen</au><au>Nie, Chang-Ming</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine</atitle><jtitle>Nuclear science and techniques</jtitle><stitle>NUCL SCI TECH</stitle><date>2016-10-01</date><risdate>2016</risdate><volume>27</volume><issue>5</issue><spage>43</spage><epage>50</epage><pages>43-50</pages><artnum>124</artnum><issn>1001-8042</issn><eissn>2210-3147</eissn><abstract>We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(IV) coordinates with
N
,
N
′- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA), i.e., U(BASPDA)
2
. The results indicated that the coordination complex of U(BASPDA)
2
could form two different structures with a ratio of 1:2. One was a parallel dislocation structure (PDS-U), in which the two BASPDAs’ middle benzene rings adopted a parallel dislocation with an angle of 56.64°, and the other was a staggered finger “+” structure (SFS-U), in which the two BASPDAs employed the staggered finger “+” shape. The binding energies, charge distribution, spectral properties, thermodynamic properties, molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.</abstract><cop>Singapore</cop><pub>Springer Singapore</pub><doi>10.1007/s41365-016-0107-5</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1001-8042 |
| ispartof | Nuclear science and techniques, 2016-10, Vol.27 (5), p.43-50, Article 124 |
| issn | 1001-8042 2210-3147 |
| language | eng |
| recordid | cdi_wanfang_journals_hjs_e201605007 |
| source | Springer Link |
| subjects | Energy Hadrons Heavy Ions Nuclear Energy Nuclear Physics |
| title | Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-27T02%3A04%3A25IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Theoretical%20investigation%20of%20uranium(IV)%20coordinated%20with%20N,%20N%E2%80%B2-%20bis(3-allyl%20salicylidene)-o-phenylenediamine&rft.jtitle=Nuclear%20science%20and%20techniques&rft.au=Lan,%20Wen-Bo&rft.date=2016-10-01&rft.volume=27&rft.issue=5&rft.spage=43&rft.epage=50&rft.pages=43-50&rft.artnum=124&rft.issn=1001-8042&rft.eissn=2210-3147&rft_id=info:doi/10.1007/s41365-016-0107-5&rft_dat=%3Cwanfang_jour_cross%3Ehjs_e201605007%3C/wanfang_jour_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c319t-e24e5cc03448198ecda2b1938f73ecc719772da9ee26b7124f5eab0a4ad3d25b3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rft_wanfj_id=hjs_e201605007&rfr_iscdi=true |