DFT study of the reaction between DBU, CO2 and (R)-1,3-butanediol to form cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one
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https://figshare.com/articles/dataset/DFT_study_of_the_reaction_between_DBU_CO2_and_R_1_3_butanediol_to_form_cyclic_carbonate_R_4_Methyl_1_3_dioxan_2_one_R_4_Methyl_1_3_dioxan_2_one/1333535/4
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Article title: Synthesis of 6-membered cyclic carbonates from 1,3-diols and low CO2 pressure : a novel mild strategy to replace phosgene reagents Authors: Georgina Gregory, Marion Ulmann and Antoine Buchard* DFT study: Optimised structures of local minima and transition states from the potential energy surface of the reaction between DBU, CO2 and (R)-1,3-butanediol. Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= methanol) Content: Potential Energy Surface diagram and Gaussian09 rev A.02 output files
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figshare
创建时间：
2016-01-19
