Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights"

Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights" by U. Rehman, A. Mansha, and F. Plasser.

Contents (folders and files are given in bold)

Data for products, reactants and transition states is present in the folders named as Products, Reactants and TSs. These contain subfolders for the structures as defined within the main article.

Each subfolder contains further subfolders:

sp: Single point energy calculations for respective structure

opt: Geometry optimization calculations for respective structure

In addition to sp and opt 1, 2a and 2d also contain:

nbo: Single point energy calculation with natural bonds orbitals analysis

Files in sp and opt folders are:

• acetone.gjf: Gaussian input file for respective structure in acetone
• acetone.log: Gaussian output file for respective structure in acetone
• gas.gjf: Gaussian input file for respective structure in gas phase
• gas.log: Gaussian output file for respective structure in gas phase
• toluene.gjf: Gaussian input file for respective structure in toluene
• toluene.log: Gaussian output file for respective structure in toluene

Files in nbo folders are:

• gas_0.gjf: Gaussian input file for respective structure with zero charge in gas phase
• gas_0.LOG: Gaussian output file for respective structure with zero charge in gas phase
• gas_+1.gjf: Gaussian input file for respective structure with +1 charge in gas phase
• gas_+1.LOG: Gaussian output file for respective structure with +1 charge in gas phase
• gas_-1.gjf: Gaussian input file for respective structure with -1 charge in gas phase
• gas_-1.LOG: Gaussian output file for respective structure with -1 charge in gas phase

Data for calculations performed in n-hexane, diethylether, DCM  and DMSO is present in the folder named extra_solvents. 

Subfolders in extra_solvents are n-hexane, diethylether, DCM  and DMSO. Each of these include the following sub folders: 

1   2d   3d  3d' TSd  TSd' 

The above folders contain: 

sp: Single point energy calculations for respective structure in corresponding solvent 

opt: Geometry optimization calculations for respective structure in corresponding solvent 

sp and opt contain two files: 

gaussian.gjf : input file for respective structure in corresponding solvent 

gaussian.log : output file for respective structure in corresponding solvent