91 files

Theoretical studies on the ion-pair formation and alkylation of the adeninate anion

posted on 2022-02-23, 13:40 authored by Dominique BuyensDominique Buyens, Lynne PilcherLynne Pilcher, Ignacy Cukrowski, Emil Roduner
The log and wave function files for the theoretical study of sodium and potassium metal ion coordination to the adeninate anion at DFT and CCSD level of theory; the log files of the DFT study of sodium and potassium complexed adeninate complexes with four explicit DMSO solvent molecules; and the log files for the reagents, transition states and products for the reaction path modelling of the SN2 reaction between the adeninate or sodium-complexed adeninate with benzyl chloride.
The log files are opened using Gaussian software and the wave function files (wfx) are processed using AIMAll software (Version 19.10.12)


National Research Foundation for the funding of the research and Scarce Skills Doctoral Scholarships awarded, Grant number: 97879 (DMS B)

National Research Foundation (NRF) of South Africa (Competitive Support for Unrated Researchers CSUR, Grant number: 93640 (awarded to LP)