Institute of Organic Chemistry
and Biochemistry of the CAS

Take the step towards a career in organic chemistry and biochemistry...


All publications
Closed Shell Iron(IV) Oxo Complex with an Fe–O Triple Bond: Computational Design, Synthesis, and Reactivity
Closed Shell Iron(IV) Oxo Complex with an Fe–O Triple Bond: Computational Design, Synthesis, and Reactivity
E. Andris
K. Segers
J. Mehara
L. Rulíšek
J. Roithová
Angewandte Chemie International Edition 2020: Early View
Iron(IV)‐oxo intermediates in nature contain two unpaired electrons in the Fe–O antibonding orbitals, which are thought to contribute to their high reactivity. To challenge this hypothesis, we designed and synthesized closed‐shell singlet iron(IV) oxo complex [(quinisox)Fe(O)]+ (1+; quinisox‐H: (N‐(2‐(2‐isoxazoline‐3‐yl)phenyl)quinoline‐8‐carboxamide). We identified the quinisox ligand by DFT computational screening out of over 450 candidates. After the ligand synthesis, we detected 1+ in the gas phase and confirmed its spin state by visible and infrared photodissociation spectroscopy (IRPD). The Fe–O stretching frequency in 1+ is 960.5 cm−1, consistent with an Fe–O triple bond, which was also confirmed by multireference calculations. The unprecedented bond strength is accompanied by high gas‐phase reactivity of 1+ in oxygen atom transfer (OAT) and in proton‐coupled electron transfer reactions. This challenges the current view of the spin‐state driven reactivity of the Fe–O complexes.
Photocaged 5-(Hydroxymethyl)pyrimidine Nucleoside Phosphoramidites for Specific Photoactivatable Epigenetic Labeling of DNA
A. Chakrapani
V. V. Hausnerová
O. Ruiz-Larrabeiti
R. Pohl
L. Krásný
M. Hocek
Organic Letters 2020: Early View
Functional identification of potential non-canonical N-glycosylation sites within Cav3.2 T-type calcium channels
V. Ficelová
I. A. Souza
L. Cmarko
M. A. Gandini
R. N. Stringer
G. W. Zamponi
N. Weiss
Molecular Brain 13: 149 (2020)
Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme
J. Nekvinda
M. Kugler
J. Holub
S. E. Anwar
J. Brynda K. Pospíšilová
Z. Růžičková
P. Řezáčová
B. Grüner
Chemistry - A European Journal 2020: Early View

Didn’t find what you expected?