DOI: 10.14469/hpc/3724 Metadata

Created: 2018-02-24 14:44

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Calculations related to fluxionality in a triselenide.

Files

Filename	Size	Type	Description
Se.cqs	147KB	application/octet-stream	A conquest search query
search2.cif	90KB	chemical/x-cif	The search results

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Members

DOI	Description
10.14469/hpc/3766	S(SR)4
10.14469/hpc/3756	FOXNEL Ci symmetry
10.14469/hpc/3759	SOMWIA C2 symmetry
10.14469/hpc/3764	S(OR)4
10.14469/hpc/3757	SOMWIA Ci symmetry C2h
10.14469/hpc/3722	Se(Se)4 Wiberg D2h chloroform, Def2-TZVPPD
10.14469/hpc/3721	Se(Se)4 Wiberg D2h chloroform, Def2-TZVPP
10.14469/hpc/3727	Se(Se)4 Wiberg C2v chloroform, Def2-TZVPP cpcm
10.14469/hpc/3726	Me2Se NMR Def2-TZVPP, chloroform
10.14469/hpc/3750	RAKLOF tri-selenide

Associated DOIs

Current dataset ...	DOI	Description
References	10.1016/S0040-4039(00)99132-9	Structure and intramolecular dynamics of a bis(di-isobutylselenocarbamoyl) triselenide as identified in solution by the 77Se NMR spectroscopy.
References	10.1039/B418198K	True square planar [M{N(SePiPr2)2-Se,Se′}2] [M = Sn, Se] complexes. An extraordinary geometrical arrangement for well known centers [Sn(II), Se(II)]
References	10.14469/hpc/3728	Blog post: Hypervalent Se?
References	10.5517/cc8mwpf	CCDC 257445: Experimental Crystal Structure Determination

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3NSe3.C2N.C2.3C.2Se/c1-4-3-6-7-5-2;1-2-3;1-2;;;;;
inchikey	AHPOICGSUPOKOH-UHFFFAOYSA-N

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