The article is devoted to experimental and theoretical studies of a new type of functional materials - metal-organic frame structure CPO-27, which can be used for storage, separation and purification of gases, as well as in catalysis. In this connection, the effect of adsorption of various gases (including hydrogen sulphide, carbon monoxide and nitrogen oxide) on the local atomic and electronic structure of the nickel active center in CPO-27 was investigated. For this, experimental studies were carried out in situ (ie during the gas adsorption process) on the modern synchrotron radiation source ESRF. The obtained results were analyzed with the help of advanced theoretical methods, which allowed to obtain a radically new understanding of the process of adsorption of gas molecules on active centers of CPO-27.

This is the third article of the staff of " Smart materials" for the year, awarded the honor of getting on the cover of a prestigious scientific publication. Earlier, the articles of the MIT staff were published on the covers of the journals Journal of Physical Chemistry C and Crystal Growth & Design.

Imprint of the article:

Erik Gallo, Evgeny Gorelov, Alexander A. Guda, Aram L. Bugaev, Francesca Bonino, Elisa Borfecchia, Gabriele Ricchiardi, Diego Gianolio, Sachin Chavan, and Carlo Lamberti:

Effect of Molecular Guest Binding on the d−d Transitions of Ni2+ of CPO-27-Ni: A Combined UV−Vis, Resonant-Valence-to-Core X‑ray Emission Spectroscopy, and Theoretical Study

Inorganic Chemistry, 2017, 56 (23), 14408–14425

DOI: 10.1021/acs.inorgchem.7b01471

http://pubs.acs.org/toc/inocaj/56/23