Reaction-path calculations and crystal structures of 1,1′-(ethyl­ene-1,2-di­yl)dipyridinium dichloride dihydrate and 1,1′-(ethyl­ene-1,2-di­yl)dipyridinium dibromide

Rukiah, M.; Al-Ktaifani, M.M.; Sabra, M.K.

doi:10.1107/S2053229615024833

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 4
Energy profile of the reaction pathway leading to the formation of salt (I)

, showing (a) the first and (b) the second stage reactions with optimized structures for the reactants, transition states and products. HF/6–31G** optimized selected bond lengths (Å) and angles (°) and the energies at 0 K for the reactants, transition states and products are given.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 72| Part 2| February 2016| Pages 112-118

doi:10.1107/S2053229615024833

Follow Acta Cryst. C

Search IUCr Journals		doi		Advanced search
Author		volume	page