Premium
Toward designing molecular‐electronics devices: A potential significance of highly mobile equilibrium interconversions
Author(s) -
Slanina Zdeněk
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420533
Subject(s) - bistability , equilibrium constant , isomerization , enthalpy , chemistry , thermodynamics , entropy (arrow of time) , molecular electronics , deuterium , computational chemistry , molecule , materials science , physics , organic chemistry , catalysis , atomic physics , optoelectronics
Possible applications of computational molecular‐engineering approaches to the design of bistable conformational systems, to be potentially employed in molecular electronics, have been analyzed in isomeric–thermodynamic terms. Constructing such systems led to (conflicting) requirements, viz. an easy interconversion of the two structures (the isomerization equilibrium constant close to unity). At the same time there is a need for both isomers to be sufficiently stable and mutually different (enthalpy–entropy compensation can still ensure the equilibrium‐constant requirement). Moreover, the equilibrium criteria have to be necessarily combined with considerations of kinetics. The design problems are illustrated on two model systems: Si 6 H 6 isomeric species and deuterium‐ and hydrogen‐bonded water dimers, HOD · OHD and DOH · OHD, respectively.