Condensed-Phase Effects on the Structual Properties of C6H6CH2CN-SiF4 and CH3CH2CN-SiF4

Abstract

Our research involves the identification of molecular complexes that change structure when the chemical environment is altered, e.g., gas-phase to solid-state. The plot conveys a general mechanism for bulk condensed-phase effects. The key is a long bond length in the gas phase with a very slight energy rise towards the shorter donor-acceptor distances. The addition of solvation energies can shift the bond length inward.