{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T18:49:59Z","timestamp":1774896599960,"version":"3.50.1"},"reference-count":35,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2020,4,22]],"date-time":"2020-04-22T00:00:00Z","timestamp":1587513600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["19-73-00256"],"award-info":[{"award-number":["19-73-00256"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>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\u2013N bonds possess larger ionic contributions as compared to Zn\u2013N. 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.<\/jats:p>","DOI":"10.3390\/ijms21082923","type":"journal-article","created":{"date-parts":[[2020,4,23]],"date-time":"2020-04-23T02:10:52Z","timestamp":1587607852000},"page":"2923","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine"],"prefix":"10.3390","volume":"21","author":[{"given":"Arseniy A.","family":"Otlyotov","sequence":"first","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Igor V.","family":"Ryzhov","sequence":"additional","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ilya A.","family":"Kuzmin","sequence":"additional","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yuriy A.","family":"Zhabanov","sequence":"additional","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maxim S.","family":"Mikhailov","sequence":"additional","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pavel A.","family":"Stuzhin","sequence":"additional","affiliation":[{"name":"Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2020,4,22]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"191","DOI":"10.6060\/mhc2012.120990w","article-title":"Practical Applications of Phthalocyanines\u2014From Dyes and Pigments to Materials for Optical, Electronic and Photo-electronic Devices","volume":"5","author":"Schnurpfeil","year":"2012","journal-title":"Macroheterocycles"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1530","DOI":"10.1016\/j.ccr.2006.02.009","article-title":"Novel families of phthalocyanine-like macrocycles-Porphyrazines with annulated strongly electron-withdrawing 1,2,5-thia\/selenodiazole rings","volume":"250","author":"Donzello","year":"2006","journal-title":"Coord. 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