Data of "Disubstituted Ferrocenyl Iodo- and Chalcogenoalkynes as Chiral Halogen and Chalcogen Bond Donors"

Data set related to the article "Disubstituted Ferrocenyl Iodo- and Chalcogenoalkynes as Chiral Halogen and Chalcogen Bond Donors" Victor Mamane, Paola Peluso, Emmanuel Aubert, Robin Weiss, Emmanuel Wenger, Sergio Cossu, and Patrick Pale https://dx.doi.org/10.1021/acs.organomet.0c00633 Organometallics 2020, 39, 3936−3950 Dataset contains raw DFT calculation input and output files related to the Table 1 of the manuscript: For each compound: /B3LYPD3_Def2-TZVPP/ Contains : Optimized molecular structure /MWFN/ : ESP surface analysis /Freq/ : frequency calculation results /Conf2/ : eventually a second molecular conformation

本数据集关联于论文"Disubstituted Ferrocenyl Iodo- and Chalcogenoalkynes as Chiral Halogen and Chalcogen Bond Donors"，作者为Victor Mamane、Paola Peluso、Emmanuel Aubert、Robin Weiss、Emmanuel Wenger、Sergio Cossu及Patrick Pale，相关DOI链接：https://dx.doi.org/10.1021/acs.organomet.0c00633，该论文发表于《Organometallics》2020年第39卷，第3936−3950页。
本数据集包含与该论文手稿表1相关的密度泛函理论（DFT, Density Functional Theory）计算原始输入与输出文件，具体如下：
针对每种化合物：
/B3LYPD3_Def2-TZVPP/：存储优化后的分子结构
/MWFN/：存储静电势（ESP, Electrostatic Potential）表面分析结果
/Freq/：存储频率计算结果
/Conf2/：可选的第二种分子构象文件