Naslov
Reactions in crystalline molecular solids: activation parameters and the nature of transition state

Autori
Vančik, Hrvoj ; Biljan, Ivana ; Bibulić, Petar ; Varga, Katarina ; Rončević, Igor ; Mihalić, Zlatko

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

Izvornik
Math/Chem/Comp 2018 : Book of Abstracts / Vančik, Hrvoj ; Cioslowski, Jerzy - , 2018, 21-21

Skup
30th Math/Chem/Comp Conference

Mjesto i datum
Dubrovnik, Hrvatska, 18.06.2018. - 23.06.2018

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Recenziran

Ključne riječi
Solid-state reaction mechanism ; Nitroso compounds ; Activation parameters
(solid-state reaction mechanism ; nitroso compounds ; activation parameters)

Sažetak
Using the dimerization-dissociation of aromatic C-nitroso compounds as a molecular model (Scheme) we have developed the method for studying the reaction mechanisms in the molecular crystals. By detailed studies of the thermodynamics and kinetics of these thermally induced reactions we have found that the most important parameter, which modify the chemical reactivity is activation entropy. Variation in activation entropy could be explained by softening of the reactive zone around the transition state within the crystal. Since the analogous entropic effect of the variable rigidity has been found also for the transition state encapsulated in the enzyme cavity, our investigations of the solid-state reaction mechanisms by using convenient models could be of more general importance in physical organic chemistry.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA