Data of "Disubstituted Ferrocenyl Iodo- and Chalcogenoalkynes as Chiral Halogen and Chalcogen Bond Donors"
收藏Recherche Data Gouv France2021-01-01 更新2026-04-09 收录
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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
创建时间：
2021-01-01
