Modelling disorder in 3,3-dimethoxybenzil, C 16 H 14 O 4
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Goossens, Darren; Welberry, Thomas; Heerdegen, Aidan; Edwards, Alison
Description
This work is part of an extended study of benzil (C14H 10O2) and some of its derivatives which aims to understand the role of molecular flexibility in crystal packing and polymorphism. Significant steps have been made in modelling the structured thermal diffuse scattering from 3,3′-dimethoxybenzil, C16H14O 4. It appears that the structure can be considered as a stack of layers of molecules in which interactions are strongest within the layers. The layers interact weakly along the a direction...[Show more]
dc.contributor.author | Goossens, Darren | |
---|---|---|
dc.contributor.author | Welberry, Thomas | |
dc.contributor.author | Heerdegen, Aidan | |
dc.contributor.author | Edwards, Alison | |
dc.date.accessioned | 2015-12-13T22:45:47Z | |
dc.date.available | 2015-12-13T22:45:47Z | |
dc.identifier.issn | 0044-2968 | |
dc.identifier.uri | http://hdl.handle.net/1885/79956 | |
dc.description.abstract | This work is part of an extended study of benzil (C14H 10O2) and some of its derivatives which aims to understand the role of molecular flexibility in crystal packing and polymorphism. Significant steps have been made in modelling the structured thermal diffuse scattering from 3,3′-dimethoxybenzil, C16H14O 4. It appears that the structure can be considered as a stack of layers of molecules in which interactions are strongest within the layers. The layers interact weakly along the a direction but more strongly along c, so shearing of the planes relative to each other is energetically likely. The molecule must be treated as flexible for a good model to be found. | |
dc.publisher | R Oldenbourg Verlag | |
dc.source | Zeitschrift fur Kristallographie | |
dc.subject | Keywords: Benzil; Diffuse scattering; Dimethoxybenzil; Disordered materials; Monte Carlo | |
dc.title | Modelling disorder in 3,3-dimethoxybenzil, C 16 H 14 O 4 | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.citationvolume | 220 | |
dc.date.issued | 2005 | |
local.identifier.absfor | 030606 - Structural Chemistry and Spectroscopy | |
local.identifier.ariespublication | MigratedxPub8307 | |
local.type.status | Published Version | |
local.contributor.affiliation | Goossens, Darren, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Welberry, Thomas, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Heerdegen, Aidan, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Edwards, Alison, College of Physical and Mathematical Sciences, ANU | |
local.bibliographicCitation.issue | 12 | |
local.bibliographicCitation.startpage | 1035 | |
local.bibliographicCitation.lastpage | 1042 | |
local.identifier.doi | 10.1524/zkri.2005.220.12_2005.1035 | |
dc.date.updated | 2015-12-11T10:25:10Z | |
local.identifier.scopusID | 2-s2.0-27144504682 | |
Collections | ANU Research Publications |
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