DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine
Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independe...
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| Veröffentlicht in: | International journal of molecular sciences 2020-04, Vol.21 (8), p.2923 |
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| creator | Otlyotov, Arseniy A Ryzhov, Igor V Kuzmin, Ilya A Zhabanov, Yuriy A Mikhailov, Maxim S Stuzhin, Pavel A |
| description | Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca-N bonds possess larger ionic contributions as compared to Zn-N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone. |
| doi_str_mv | 10.3390/ijms21082923 |
| format | Article |
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The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca-N bonds possess larger ionic contributions as compared to Zn-N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.</description><identifier>ISSN: 1422-0067</identifier><identifier>ISSN: 1661-6596</identifier><identifier>EISSN: 1422-0067</identifier><identifier>DOI: 10.3390/ijms21082923</identifier><identifier>PMID: 32331216</identifier><language>eng</language><publisher>Switzerland: MDPI AG</publisher><subject>Absorption spectra ; Acetone ; Calcium ; Calcium - chemistry ; Chemical bonds ; Coordination Complexes - chemistry ; Density Functional Theory ; Electronic structure ; Geometry ; Influence ; Investigations ; Ions - chemistry ; Ligands ; Metals ; Models, Molecular ; Molecular Structure ; Nitrogen ; Pyridines ; Pyridines - chemistry ; Quantum Theory ; Spectrum Analysis ; Symmetry ; Theory ; Thiadiazoles ; Thiadiazoles - chemistry ; Zinc - chemistry</subject><ispartof>International journal of molecular sciences, 2020-04, Vol.21 (8), p.2923</ispartof><rights>2020. This work is licensed under http://creativecommons.org/licenses/by/3.0/ (the “License”). 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The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca-N bonds possess larger ionic contributions as compared to Zn-N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.</description><subject>Absorption spectra</subject><subject>Acetone</subject><subject>Calcium</subject><subject>Calcium - chemistry</subject><subject>Chemical bonds</subject><subject>Coordination Complexes - chemistry</subject><subject>Density Functional Theory</subject><subject>Electronic structure</subject><subject>Geometry</subject><subject>Influence</subject><subject>Investigations</subject><subject>Ions - chemistry</subject><subject>Ligands</subject><subject>Metals</subject><subject>Models, Molecular</subject><subject>Molecular Structure</subject><subject>Nitrogen</subject><subject>Pyridines</subject><subject>Pyridines - chemistry</subject><subject>Quantum Theory</subject><subject>Spectrum Analysis</subject><subject>Symmetry</subject><subject>Theory</subject><subject>Thiadiazoles</subject><subject>Thiadiazoles - chemistry</subject><subject>Zinc - chemistry</subject><issn>1422-0067</issn><issn>1661-6596</issn><issn>1422-0067</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>8G5</sourceid><sourceid>BENPR</sourceid><sourceid>GUQSH</sourceid><sourceid>M2O</sourceid><recordid>eNpd0Utv1DAQAGCrAtEH3DijSFy20qb4mcQXJLRtYaVWILW99GJ5nQnrJYmD7dBufwM_Gu-2VAsnjzWfxjMehN4SfMKYxB_sqguU4IpKyvbQAeGU5hgX5YudeB8dhrDCmDIq5Cu0zyhjhJLiAP0-Pb_OruJYrzPXZJeuBTO22me6r7OzdIne9dYk4UcTRw8bNdOT-fx4S277bThz3dDCPYTszsZl9s35Ybn2-sH2sGURotc_bJiQKZ2KPC6trq1-SK8dDzv2NXrZ6DbAm6fzCN2cn13PvuQXXz_PZ58ucsMJjTnjlJdVTRvBK6EpZwsppC5KEFqQBeGE8YrwCjAzBpdQFkaYBRNQy0ZWibAj9PGx7jAuOqgN9Km9Vg3edtqvldNW_Zvp7VJ9d79USYkoJEsFJk8FvPs5Qoiqs8FA2-oe3BgUZZJXZZV-ONH3_9GVG32fxtsogUsqBU9q-qiMdyF4aJ6bIVht1qx215z4u90BnvHfvbI_NmyjGg</recordid><startdate>20200422</startdate><enddate>20200422</enddate><creator>Otlyotov, Arseniy A</creator><creator>Ryzhov, Igor V</creator><creator>Kuzmin, Ilya A</creator><creator>Zhabanov, Yuriy A</creator><creator>Mikhailov, Maxim S</creator><creator>Stuzhin, Pavel A</creator><general>MDPI AG</general><general>MDPI</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>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>8G5</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>GUQSH</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2O</scope><scope>MBDVC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20200422</creationdate><title>DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine</title><author>Otlyotov, Arseniy A ; Ryzhov, Igor V ; Kuzmin, Ilya A ; Zhabanov, Yuriy A ; Mikhailov, Maxim S ; Stuzhin, Pavel A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c412t-342478d2f5485a243b959a67e5a51b141348148e03cc07e76c5cb35ed9f98a513</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Absorption spectra</topic><topic>Acetone</topic><topic>Calcium</topic><topic>Calcium - chemistry</topic><topic>Chemical bonds</topic><topic>Coordination Complexes - chemistry</topic><topic>Density Functional Theory</topic><topic>Electronic structure</topic><topic>Geometry</topic><topic>Influence</topic><topic>Investigations</topic><topic>Ions - chemistry</topic><topic>Ligands</topic><topic>Metals</topic><topic>Models, Molecular</topic><topic>Molecular Structure</topic><topic>Nitrogen</topic><topic>Pyridines</topic><topic>Pyridines - chemistry</topic><topic>Quantum Theory</topic><topic>Spectrum Analysis</topic><topic>Symmetry</topic><topic>Theory</topic><topic>Thiadiazoles</topic><topic>Thiadiazoles - chemistry</topic><topic>Zinc - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Otlyotov, Arseniy A</creatorcontrib><creatorcontrib>Ryzhov, Igor V</creatorcontrib><creatorcontrib>Kuzmin, Ilya A</creatorcontrib><creatorcontrib>Zhabanov, Yuriy A</creatorcontrib><creatorcontrib>Mikhailov, Maxim S</creatorcontrib><creatorcontrib>Stuzhin, Pavel A</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Research Library (Alumni Edition)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Research Library Prep</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Research Library</collection><collection>Research Library (Corporate)</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>International journal of molecular sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Otlyotov, Arseniy A</au><au>Ryzhov, Igor V</au><au>Kuzmin, Ilya A</au><au>Zhabanov, Yuriy A</au><au>Mikhailov, Maxim S</au><au>Stuzhin, Pavel A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine</atitle><jtitle>International journal of molecular sciences</jtitle><addtitle>Int J Mol Sci</addtitle><date>2020-04-22</date><risdate>2020</risdate><volume>21</volume><issue>8</issue><spage>2923</spage><pages>2923-</pages><issn>1422-0067</issn><issn>1661-6596</issn><eissn>1422-0067</eissn><abstract>Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca-N bonds possess larger ionic contributions as compared to Zn-N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.</abstract><cop>Switzerland</cop><pub>MDPI AG</pub><pmid>32331216</pmid><doi>10.3390/ijms21082923</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Absorption spectra Acetone Calcium Calcium - chemistry Chemical bonds Coordination Complexes - chemistry Density Functional Theory Electronic structure Geometry Influence Investigations Ions - chemistry Ligands Metals Models, Molecular Molecular Structure Nitrogen Pyridines Pyridines - chemistry Quantum Theory Spectrum Analysis Symmetry Theory Thiadiazoles Thiadiazoles - chemistry Zinc - chemistry |
| title | DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine |
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