Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density. To the best of our knowledge, this study is the...

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Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Júlia Adamko Kožíšková, Martin Breza, Marián Valko, Peter Herich, Lukáš Bučinský, Jozef Kožíšek
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	International Union of Crystallography 2021-03-01
Цуврал:	IUCrJ
Нөхцлүүд:	peroxo bond activation homolytic and heterolytic o—o bond weakening electronic structure charge density quantum crystallography dafh hemoglobin crystal engineering charge spin and momentum densities molecular crystals structure prediction
Онлайн хандалт:	http://scripts.iucr.org/cgi-bin/paper?S205225252100004X
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!