title: cis-Conformation of indigo in the coordination complex (indigo-O,O)(Cp*CrIICl).
abstract: The interaction of decamethylchromocene (Cp*2Cr) with indigo in the presence of a Cl-source yields the coordination complex (indigo-O,O)(Cp*CrIICl) (1) in which one Cp* ligand at chromium is substituted by indigo. Indigo adopts an unusual cis-conformation in 1, allowing the coordination of both indigo carbonyl groups to one CrIIcenter. Complex 1 contains CrIIwith an S = 1 spin state and indigo0. At the same time, calculations show that an excited ionic state is positioned close to the neutral ground state, providing the appearance of intense low-energy NIR bands in the spectrum of 1 at 820 and 1002 nm attributed to metal-to-ligand charge transfer.
authors.affiliation: Institute of Problems of Chemical Physics RAS, Chernogolovka, Moscow Region, 142432, Russia. konarev3@yandex.ru.
authors.forename: Dmitri V
authors.identifier: http://orcid.org/0000-0002-7326-8118
authors.initials: DV
authors.lastname: Konarev
authors.affiliation: Institute of Solid State Physics RAS, Chernogolovka, Moscow Region, 142432, Russia.
authors.forename: Salavat S
authors.initials: SS
authors.lastname: Khasanov
authors.affiliation: Institute of Solid State Physics RAS, Chernogolovka, Moscow Region, 142432, Russia.
authors.forename: Aleksey V
authors.initials: AV
authors.lastname: Kuzmin
authors.affiliation: Institute of Problems of Chemical Physics RAS, Chernogolovka, Moscow Region, 142432, Russia. konarev3@yandex.ru.
authors.forename: Alexander F
authors.initials: AF
authors.lastname: Shestakov
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan and Research Center for Low Temperature and Materials Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan.
authors.forename: Akihiro
authors.initials: A
authors.lastname: Otsuka
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan and Research Center for Low Temperature and Materials Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan.
authors.forename: Hideki
authors.initials: H
authors.lastname: Yamochi
authors.affiliation: Faculty of Agriculture, Meijo University, 1-501 Shiogamaguchi, Tempaku-ku, Nagoya 468-8502, Japan. gsaito@meijo-u.ac.jp and Toyota Physical and Chemical Research Institute, 41-1, Yokomichi, Nagakute, Aichi 480-1192, Japan.
authors.forename: Gunzi
authors.initials: G
authors.lastname: Saito
authors.affiliation: Institute of Problems of Chemical Physics RAS, Chernogolovka, Moscow Region, 142432, Russia. konarev3@yandex.ru.
authors.forename: Rimma N
authors.initials: RN
authors.lastname: Lyubovskaya