FAIR data for Hypervalence and octet-expansion in trimethylene-λ6-sulfane and related species

DOI: 10.14469/hpc/3316 Metadata

Created: 2017-11-27 09:33

Last modified: 2017-12-29 14:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Previously: Non-polar "hypervalence" such as SeMe6, SMe6, ClMe3, ClMe5 all revealed interesting properties for the Se-C, S-C or Cl-C "single" bonds. The latter two examples in particular hinted at internal structures for these single bonds,  as manifested by two ELF basins for some of the bonds.  Here  I take a look at the related molecule where a formal double bond between carbon and the central sulfur atom might also hint at octet expansions and hypervalence.

Member of

10.14469/hpc/3268 Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR).


10.14469/hpc/3318 S(CH2)2O Wiberg
10.14469/hpc/3326 S(CF2)3 WFN
10.14469/hpc/3359 SMe6 Wiberg Def2-TZVPP
10.14469/hpc/3319 (CH2)O 2 Wiberg
10.14469/hpc/3342 SMe6 WFN Def2-TZVPP
10.14469/hpc/3322 SO3 Wiberg
10.14469/hpc/3324 SS3 Wiberg
10.14469/hpc/3325 S(CF2)3 Wiberg
10.14469/hpc/3413 Ti(Me)6
10.14469/hpc/3315 SS3 WFN
10.14469/hpc/3314 SO3 WFN
10.14469/hpc/3313 S(CH2)2O WFN
10.14469/hpc/3312 S(CH2)O2 WFN
10.14469/hpc/3317 SC2 WFN (bis carbene?)
10.14469/hpc/3309 S(CH2)3 WFN triplet
10.14469/hpc/3307 SN2 WFN
10.14469/hpc/3308 S(CH2)3 CASSCF(10,10) wfn opt
10.14469/hpc/3305 S(CH2)3 Wiberg
10.14469/hpc/3304 S(CH2)3 WFN
10.14469/hpc/3546 SMe4 WFN
10.14469/hpc/3547 SMe4 NBO Wiberg

Associated DOIs

10.14469/hpc/3327 Hypervalence and octet-expansion in trimethylene-λ6-sulfane and related species.