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

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)

本数据集包含三类计算文件：一是用于钠、钾金属离子与腺嘌呤阴离子配位理论研究的日志文件与波函数文件，该研究采用密度泛函理论（DFT）及耦合簇单双激发（CCSD）理论级别开展计算；二是结合4个显性二甲基亚砜（DMSO）溶剂分子的钠、钾配位腺嘌呤配合物的密度泛函理论研究日志文件；三是针对腺嘌呤阴离子或钠配位腺嘌呤与氯化苄之间双分子亲核取代（SN2）反应的路径建模所需的反应物、过渡态及产物的日志文件。所有日志文件可通过高斯（Gaussian）软件打开，波函数文件（wfx）则采用AIMAll软件（版本19.10.12）进行处理。