Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes
A family of hetero-trinuclear metal complexes with the general molecular formula [Zn 2 Dy(L 1 ) 2 (OAc) 4 ] (X) where X = (NO 3 ) 0.92 (Br) 0.08 ( 1 ), ClO 4 ( 2 ), Cl ( 3 ) and PF 6 ( 4 ) were structurally characterized using a Schiff base ligand (HL 1 ). The Dy( iii ) ion in 1-4 exhibits distorted...
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| Veröffentlicht in: | Dalton transactions : an international journal of inorganic chemistry 2020-08, Vol.49 (3), p.158-1593 |
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| creator | Shukla, Pragya Ansari, Kamal Uddin Gao, Chen Vaidya, Shefali Tripathi, Shalini Kumar, Pardeep Butcher, Ray J Overgaard, Jacob Shanmugam, Maheswaran |
| description | A family of hetero-trinuclear metal complexes with the general molecular formula [Zn
2
Dy(L
1
)
2
(OAc)
4
] (X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) were structurally characterized using a Schiff base ligand (HL
1
). The Dy(
iii
) ion in
1-4
exhibits distorted square anti-prism geometry; however, the extent of distortion observed around Dy(
iii
) in these complexes differ from each other. Consequently,
1-4
show distinct magnetization relaxation dynamics, with the anisotropic energy barrier of 25.4 cm
−1
, 12.9 cm
−1
, 14.08 cm
−1
and 55.5 cm
−1
, respectively. The detailed electronic structure of
1-4
and the experimentally observed magnetization relaxation dynamics trends were rationalized using
ab initio
calculations. The detailed investigation discloses the non-zero influence of the anion themselves and the anion induced geometry change in Zn(
ii
) affects the electronic structure of Dy(
iii
), which in turn affects the magnetization relaxation dynamics. Overall, the study unveils an unprecedented methodology
i.e.
change in geometry of Zn(
ii
) by altering the anion in the crystal lattice to modulate the relaxation dynamics of Dy(
iii
).
A series of [Zn
2
Dy(L
1
)
2
(OAc)
4
](X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) complexes were synthesized and their dc and ac magnetic data investigated. Experimental results are validated through MOLCAS calculations. |
| doi_str_mv | 10.1039/d0dt00949k |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1039_D0DT00949K</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2430049773</sourcerecordid><originalsourceid>FETCH-LOGICAL-c348t-eee66fcf0717f6dc49b8b4f7fad307e5be839c2ef3f503a10104066bafabf9033</originalsourceid><addsrcrecordid>eNpd0UFP2zAUB_AIDYkOuHCfZGmXMinwYjtxfawoA7RKXODCJXKc5zZdYnd2gsg-PQlBnbSTn55-_yc_vSi6SOAqASavSyhbAMnl76NolnAhYkkZ_3KoaXYSfQ1hB0AppHQW9Q_W1B1ajcQZomzlLKls2WksyQZdg63vid4qu8GhT17s_JIMpN0iadTGYlv9Ve0Y8lirt6kse6uaSodx4qofAh_BeNXHL5Zo1-xrfMNwFh0bVQc8_3xPo-eft0839_H68e7hZrmONeOLNkbELDPagEiEyUrNZbEouBFGlQwEpgUumNQUDTMpMJVAAhyyrFBGFUYCY6fR5TR3q-p876tG-T53qsrvl-t87AGVNF1I8ZoMdj7ZvXd_Ogxt3lRBY10ri64LOeWjTAUfx37_j-5c5-2wyaAYAJdCjOrHpLR3IXg0hx8kkI8Xy1ewevq42K8Bf5uwD_rg_l2UvQNmRZIR</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2430049773</pqid></control><display><type>article</type><title>Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes</title><source>Royal Society Of Chemistry Journals 2008-</source><source>Alma/SFX Local Collection</source><creator>Shukla, Pragya ; Ansari, Kamal Uddin ; Gao, Chen ; Vaidya, Shefali ; Tripathi, Shalini ; Kumar, Pardeep ; Butcher, Ray J ; Overgaard, Jacob ; Shanmugam, Maheswaran</creator><creatorcontrib>Shukla, Pragya ; Ansari, Kamal Uddin ; Gao, Chen ; Vaidya, Shefali ; Tripathi, Shalini ; Kumar, Pardeep ; Butcher, Ray J ; Overgaard, Jacob ; Shanmugam, Maheswaran</creatorcontrib><description>A family of hetero-trinuclear metal complexes with the general molecular formula [Zn
2
Dy(L
1
)
2
(OAc)
4
] (X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) were structurally characterized using a Schiff base ligand (HL
1
). The Dy(
iii
) ion in
1-4
exhibits distorted square anti-prism geometry; however, the extent of distortion observed around Dy(
iii
) in these complexes differ from each other. Consequently,
1-4
show distinct magnetization relaxation dynamics, with the anisotropic energy barrier of 25.4 cm
−1
, 12.9 cm
−1
, 14.08 cm
−1
and 55.5 cm
−1
, respectively. The detailed electronic structure of
1-4
and the experimentally observed magnetization relaxation dynamics trends were rationalized using
ab initio
calculations. The detailed investigation discloses the non-zero influence of the anion themselves and the anion induced geometry change in Zn(
ii
) affects the electronic structure of Dy(
iii
), which in turn affects the magnetization relaxation dynamics. Overall, the study unveils an unprecedented methodology
i.e.
change in geometry of Zn(
ii
) by altering the anion in the crystal lattice to modulate the relaxation dynamics of Dy(
iii
).
A series of [Zn
2
Dy(L
1
)
2
(OAc)
4
](X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) complexes were synthesized and their dc and ac magnetic data investigated. Experimental results are validated through MOLCAS calculations.</description><identifier>ISSN: 1477-9226</identifier><identifier>EISSN: 1477-9234</identifier><identifier>DOI: 10.1039/d0dt00949k</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Angles (geometry) ; Anions ; Catalysis ; Chemical Sciences ; Coordination compounds ; Crystal lattices ; Crystallography ; Dynamic structural analysis ; Dynamics ; Electronic structure ; Environment and Society ; Environmental Sciences ; Geometry ; Hydrogen bonding ; Imines ; Magnetization ; Mathematical analysis ; Tensors</subject><ispartof>Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (3), p.158-1593</ispartof><rights>Copyright Royal Society of Chemistry 2020</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c348t-eee66fcf0717f6dc49b8b4f7fad307e5be839c2ef3f503a10104066bafabf9033</citedby><cites>FETCH-LOGICAL-c348t-eee66fcf0717f6dc49b8b4f7fad307e5be839c2ef3f503a10104066bafabf9033</cites><orcidid>0000-0003-2770-7076 ; 0000-0002-9012-743X ; 0000-0001-6492-7962 ; 0000-0002-8454-7497</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://hal.science/hal-02925897$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Shukla, Pragya</creatorcontrib><creatorcontrib>Ansari, Kamal Uddin</creatorcontrib><creatorcontrib>Gao, Chen</creatorcontrib><creatorcontrib>Vaidya, Shefali</creatorcontrib><creatorcontrib>Tripathi, Shalini</creatorcontrib><creatorcontrib>Kumar, Pardeep</creatorcontrib><creatorcontrib>Butcher, Ray J</creatorcontrib><creatorcontrib>Overgaard, Jacob</creatorcontrib><creatorcontrib>Shanmugam, Maheswaran</creatorcontrib><title>Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes</title><title>Dalton transactions : an international journal of inorganic chemistry</title><description>A family of hetero-trinuclear metal complexes with the general molecular formula [Zn
2
Dy(L
1
)
2
(OAc)
4
] (X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) were structurally characterized using a Schiff base ligand (HL
1
). The Dy(
iii
) ion in
1-4
exhibits distorted square anti-prism geometry; however, the extent of distortion observed around Dy(
iii
) in these complexes differ from each other. Consequently,
1-4
show distinct magnetization relaxation dynamics, with the anisotropic energy barrier of 25.4 cm
−1
, 12.9 cm
−1
, 14.08 cm
−1
and 55.5 cm
−1
, respectively. The detailed electronic structure of
1-4
and the experimentally observed magnetization relaxation dynamics trends were rationalized using
ab initio
calculations. The detailed investigation discloses the non-zero influence of the anion themselves and the anion induced geometry change in Zn(
ii
) affects the electronic structure of Dy(
iii
), which in turn affects the magnetization relaxation dynamics. Overall, the study unveils an unprecedented methodology
i.e.
change in geometry of Zn(
ii
) by altering the anion in the crystal lattice to modulate the relaxation dynamics of Dy(
iii
).
A series of [Zn
2
Dy(L
1
)
2
(OAc)
4
](X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) complexes were synthesized and their dc and ac magnetic data investigated. Experimental results are validated through MOLCAS calculations.</description><subject>Angles (geometry)</subject><subject>Anions</subject><subject>Catalysis</subject><subject>Chemical Sciences</subject><subject>Coordination compounds</subject><subject>Crystal lattices</subject><subject>Crystallography</subject><subject>Dynamic structural analysis</subject><subject>Dynamics</subject><subject>Electronic structure</subject><subject>Environment and Society</subject><subject>Environmental Sciences</subject><subject>Geometry</subject><subject>Hydrogen bonding</subject><subject>Imines</subject><subject>Magnetization</subject><subject>Mathematical analysis</subject><subject>Tensors</subject><issn>1477-9226</issn><issn>1477-9234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpd0UFP2zAUB_AIDYkOuHCfZGmXMinwYjtxfawoA7RKXODCJXKc5zZdYnd2gsg-PQlBnbSTn55-_yc_vSi6SOAqASavSyhbAMnl76NolnAhYkkZ_3KoaXYSfQ1hB0AppHQW9Q_W1B1ajcQZomzlLKls2WksyQZdg63vid4qu8GhT17s_JIMpN0iadTGYlv9Ve0Y8lirt6kse6uaSodx4qofAh_BeNXHL5Zo1-xrfMNwFh0bVQc8_3xPo-eft0839_H68e7hZrmONeOLNkbELDPagEiEyUrNZbEouBFGlQwEpgUumNQUDTMpMJVAAhyyrFBGFUYCY6fR5TR3q-p876tG-T53qsrvl-t87AGVNF1I8ZoMdj7ZvXd_Ogxt3lRBY10ri64LOeWjTAUfx37_j-5c5-2wyaAYAJdCjOrHpLR3IXg0hx8kkI8Xy1ewevq42K8Bf5uwD_rg_l2UvQNmRZIR</recordid><startdate>20200804</startdate><enddate>20200804</enddate><creator>Shukla, Pragya</creator><creator>Ansari, Kamal Uddin</creator><creator>Gao, Chen</creator><creator>Vaidya, Shefali</creator><creator>Tripathi, Shalini</creator><creator>Kumar, Pardeep</creator><creator>Butcher, Ray J</creator><creator>Overgaard, Jacob</creator><creator>Shanmugam, Maheswaran</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-2770-7076</orcidid><orcidid>https://orcid.org/0000-0002-9012-743X</orcidid><orcidid>https://orcid.org/0000-0001-6492-7962</orcidid><orcidid>https://orcid.org/0000-0002-8454-7497</orcidid></search><sort><creationdate>20200804</creationdate><title>Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes</title><author>Shukla, Pragya ; Ansari, Kamal Uddin ; Gao, Chen ; Vaidya, Shefali ; Tripathi, Shalini ; Kumar, Pardeep ; Butcher, Ray J ; Overgaard, Jacob ; Shanmugam, Maheswaran</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-eee66fcf0717f6dc49b8b4f7fad307e5be839c2ef3f503a10104066bafabf9033</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Angles (geometry)</topic><topic>Anions</topic><topic>Catalysis</topic><topic>Chemical Sciences</topic><topic>Coordination compounds</topic><topic>Crystal lattices</topic><topic>Crystallography</topic><topic>Dynamic structural analysis</topic><topic>Dynamics</topic><topic>Electronic structure</topic><topic>Environment and Society</topic><topic>Environmental Sciences</topic><topic>Geometry</topic><topic>Hydrogen bonding</topic><topic>Imines</topic><topic>Magnetization</topic><topic>Mathematical analysis</topic><topic>Tensors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shukla, Pragya</creatorcontrib><creatorcontrib>Ansari, Kamal Uddin</creatorcontrib><creatorcontrib>Gao, Chen</creatorcontrib><creatorcontrib>Vaidya, Shefali</creatorcontrib><creatorcontrib>Tripathi, Shalini</creatorcontrib><creatorcontrib>Kumar, Pardeep</creatorcontrib><creatorcontrib>Butcher, Ray J</creatorcontrib><creatorcontrib>Overgaard, Jacob</creatorcontrib><creatorcontrib>Shanmugam, Maheswaran</creatorcontrib><collection>CrossRef</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><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shukla, Pragya</au><au>Ansari, Kamal Uddin</au><au>Gao, Chen</au><au>Vaidya, Shefali</au><au>Tripathi, Shalini</au><au>Kumar, Pardeep</au><au>Butcher, Ray J</au><au>Overgaard, Jacob</au><au>Shanmugam, Maheswaran</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes</atitle><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle><date>2020-08-04</date><risdate>2020</risdate><volume>49</volume><issue>3</issue><spage>158</spage><epage>1593</epage><pages>158-1593</pages><issn>1477-9226</issn><eissn>1477-9234</eissn><abstract>A family of hetero-trinuclear metal complexes with the general molecular formula [Zn
2
Dy(L
1
)
2
(OAc)
4
] (X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) were structurally characterized using a Schiff base ligand (HL
1
). The Dy(
iii
) ion in
1-4
exhibits distorted square anti-prism geometry; however, the extent of distortion observed around Dy(
iii
) in these complexes differ from each other. Consequently,
1-4
show distinct magnetization relaxation dynamics, with the anisotropic energy barrier of 25.4 cm
−1
, 12.9 cm
−1
, 14.08 cm
−1
and 55.5 cm
−1
, respectively. The detailed electronic structure of
1-4
and the experimentally observed magnetization relaxation dynamics trends were rationalized using
ab initio
calculations. The detailed investigation discloses the non-zero influence of the anion themselves and the anion induced geometry change in Zn(
ii
) affects the electronic structure of Dy(
iii
), which in turn affects the magnetization relaxation dynamics. Overall, the study unveils an unprecedented methodology
i.e.
change in geometry of Zn(
ii
) by altering the anion in the crystal lattice to modulate the relaxation dynamics of Dy(
iii
).
A series of [Zn
2
Dy(L
1
)
2
(OAc)
4
](X) where X = (NO
3
)
0.92
(Br)
0.08
(
1
), ClO
4
(
2
), Cl (
3
) and PF
6
(
4
) complexes were synthesized and their dc and ac magnetic data investigated. Experimental results are validated through MOLCAS calculations.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d0dt00949k</doi><tpages>14</tpages><orcidid>https://orcid.org/0000-0003-2770-7076</orcidid><orcidid>https://orcid.org/0000-0002-9012-743X</orcidid><orcidid>https://orcid.org/0000-0001-6492-7962</orcidid><orcidid>https://orcid.org/0000-0002-8454-7497</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1477-9226 |
| ispartof | Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (3), p.158-1593 |
| issn | 1477-9226 1477-9234 |
| language | eng |
| recordid | cdi_crossref_primary_10_1039_D0DT00949K |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Angles (geometry) Anions Catalysis Chemical Sciences Coordination compounds Crystal lattices Crystallography Dynamic structural analysis Dynamics Electronic structure Environment and Society Environmental Sciences Geometry Hydrogen bonding Imines Magnetization Mathematical analysis Tensors |
| title | Influence of anion induced geometry change in Zn() on the magnetization relaxation dynamics of Dy() in Zn-Dy-Zn complexes |
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