Naslov
Charge density of tetracyanoethylene (TCNE) radical anion

Autori
Milašinović, Valentina ; Molčanov, Krešimir ; Štrbac, Petar

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Solutions in Chemistry Book of Abstracts / Kassal, Petar ; Meštrović, Ernest ; Namjesnik, Danijel ; Ribić, Rosana ; Šekutor, Marina ; Tomišić, Vladislav ; Usenik, Andrea - Zagreb : Hrvatsko kemijsko društvo, 2022, 106-106

ISBN
978-953-8334-05-4

Skup
International Conference Solutions in Chemistry 2022

Mjesto i datum
Sveti Martin na Muri, Hrvatska, 08.11.2022. - 11.11.2002

Vrsta sudjelovanja
Poster

Vrsta recenzije
Recenziran

Ključne riječi
charge density ; multicentre bond ; TCNE

Sažetak
π Stacking interactions of organic radicals and charge transfer compounds are responsible for their unique properties and have recently been employed in design of optoelectronics, magnetic, and conductive molecular materials Stacking of planar organic radicals involves some of the closest interplanar and intermolecular C C contacts, of ca 2 9 Å 1 Recent quantum mechanical models proposed that unusually short and strong interactions between planar radicals have a partial covalent character, and this type of weak multicentre covalent bonding has been dubbed pancake bonding The strongest interaction of this type is found in pancake bonded dimers of radicals, and its energy can exceed 15 kcal mol 1 2 The simplest and also one of the most thoroughly studied case of pancake bonding is two electron four centre covalent bond between tetracyanoethylene (TCNE radicals 3 The π bonded tetracyanoethylene dimer has been investigated for the first time by the experimental X ray charge density and this study will thus serve as a standard for comparison with other types of multicentre bonding A detailed X ray charge density study of TCNE radicals with a short separation distance of 2 81 Å revealed two symmetry independent bonding critical points 3 1 between the TCNE radical rings with maximum electron density of 0 17 e Å 3 and one ring critical point 3 1 showed in figure 1.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA