Green Solvents for CH Functionalization

Abstract

Organic solvents are ubiquitous in most of the synthetic processes and play a crucial role in influencing the chemical behavior of catalytic system and/or reactive species. Modern chemistry inevitably includes an evaluation of the chemical efficiency and the environmental impact of a desired procedure. CH functionalization processes represent an important advance in terms of chemical efficiency to form new CC and CX bonds, and also for this type of transformation there is a great deal of interest for the use of safer/greener solvents that could replace the classic toxic ones. In this article, the current state of the art on the use of greener solvents as media for accessing chemically and environmentally efficient protocols for CH functionalization processes is summarized.

Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes

“…According to this approach, we defined diabatic states of the truncated Zn PcF12-SH dimer on the basis of reference states that are either the adiabatic states of the isolated fragments/monomers of the dimer (for LEs) or one-electron transitions between orbitals on different fragments (for CT states). See the Supporting Information for details on computation of the LVC parameters …”

“…All the DFT/TD-DFT calculations were performed using the Gaussian16 package, while the MOM computations were performed with the Q-Chem software package . Diabatizations were carried out with the code Overdia …”