Naslov
Reaction mechanisms in crystalline molecular solids and their general importance in physical organic chemistry: a case study

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

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

Izvornik
24th IUPAC International Conference on Physical Organic Chemistry : Book of Abstracts / Cristiano, Lurdes ; Lourenço, João ; Garcia, Ana - Faro : University of Algarve, 2018, 83-83

ISBN
978-989-8859-35-8

Skup
24th IUPAC International Conference on Physical Organic Chemistry (ICPOC 24)

Mjesto i datum
Faro, Portugal, 01.07.2018. - 06.07.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Crystaline solids ; Solid-state reaction mechanisms

Sažetak
Using the dimerization-dissociation of aromatic C-nitroso compounds as a molecular model (Scheme) we have opened the discussion about the possible conceptualization of the reaction mechanisms in the molecular crystals. By detailed studies of the thermodynamics and kinetics of these thermally induced reactions occurring in crystalline solids we have found that the most important parameter which modify the chemical reactivity is activation entropy. Variation in activation entropy that could be caused by softening of the reactive zone within the crystal can in most cases compensate the changes in the enthalpy of activation, keeping the rate coefficient (and the free energy of activation) within the same range of values under different conditions. Since similar idea appeared also in studying thermodynamics and kinetics of the enzyme catalysis, 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