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

Dataset

DOI

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

Gaussian, 09 revD01

MWFN, 3.6

Identifier
DOI	https://doi.org/10.12763/6VN9YO
Related Identifier	https://doi.org/10.1021/acs.organomet.0c00633
Metadata Access	https://dorel.univ-lorraine.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.12763/6VN9YO

Provenance
Creator	Aubert, Emmanuel
Publisher	Université de Lorraine
Contributor	Aubert, Emmanuel
Publication Year	2021
Rights	info:eu-repo/semantics/openAccess
OpenAccess	true
Contact	Aubert, Emmanuel (CRM2)

Representation
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Version	1.0
Discipline	Chemistry; Natural Sciences; Physics