1,721,163 research outputs found
Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - Brainfest 2005 talk
No full textStructure Property Relationships in Crystal Structures of Polar Molecules - Brainfest 2002 presentation
No full textVery brief outline of study of polar molecule crystal structures using data mining and computational modelling and the problems associated with these method
Characterisation and investigation of structual relationships of 4,4'-disubstituted chalcones
No full textIn this thesis the structural relationships of a family of fifty crystal structures of 4,4’-disubstitituted chalcones, X-C6H5-CO-C2H2-C6H5-Y, where X = CF3, Br, Cl, F, H, Me, Et, OMe and Y = Br, Cl, F, H, Me, Et, OMe are investigated by comparative study of the molecular packing in each of the structures. The members of this family contain no strong hydrogen bond donor functionalities and thus directionally more diffuse intermolecular interactions dominate in the crystal structures. The concept of supramolecular constructs (CrystEngComm., 2005, 7, 324) is used to compare this family and common zero- to three-dimensional structure fragments are identified and discussed. It is shown that five fragments of closely-packed chalcone molecules form the basic motifs for 94% of the crystal structures and that these structures can be divided into three groups based on the presence of one or more of these basic motifs.The largest group comprises 68% of the crystal structures which contain a one-dimensional close-packed row of molecules. The majority of these structures are approximately close-packed and may be characterised by combinations of four basic two-dimensional sheet fragments based on the one-dimensional motif. The remaining two groups comprise 26% of the crystal structures and are each based on a combination of two of the five fragments. There is evidence of weak hydrogen bonding in many of the structures of these groups. Only the structures of Y = F, H, OMe substituted chalcones are found in these groups. The results of this thesis highlight the great importance that the molecular shape plays in the assembly of molecules in the solid state especially in such cases where only weak hydrogen bonds are present
Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - BCA 2003 poster
No full textStructure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - AHM 2003 conference abstract
No full textThe current interest in the mechanics of crystal structure assembly stems from extensive efforts towards the capability to design or predict crystal structures. This project focuses on the particular feature of non-centrosymmetry in some crystal structures and specifically the assembly of non-centrosymmetric structures by both chiral and achiral molecular systems. To give added focus, a collection of polymorphic ‘clusters’ has been assembled from the Cambridge Structural Database (CSD) each of which comprise members of which at least one is a non-centrosymmetric polymorph.
The study employs a variety of approaches over and above topology and thus molecular properties such as electrostatic charge distributions and organisation of molecular dipoles have been calculated from ab initio computer modelling techniques.
In order to facilitate this kind of study, methods are being investigated in which database interrogation and ensuing property calculations can be achieved in an automated manner
Dataset supporting a University of Southampton Doctoral thesis: Understanding and controlling organic solid-state switches by combining variable temperature and high-pressure crystallography measurements with quantum mechanics studies
No full textThis dataset is supporting theDoctoral thesis: Understanding and controlling organic solid-state switches by combining variable temperature and high-pressure crystallography measurements with quantum mechanics studies by Goulielmina Anyfanti.
The data is sorted into 5 different folders reflecting the number of materials studies. Each folder contains:
1)Single Crystal X-Ray diffraction Variable Temperature DATA(NameMaterial_SCXRD_VT)
2)Single Crystal X-Ray diffraction High Pressure DATA(NameMaterial_SCXRD_HP)
3)Energy studies DATA (CrystalExpl, Pixel, etc...)
4)EXCELL file for the experimental conditions
5)EXCELL file for energetic studies conditions
- DL-norlecine, DL-methionine, DL-
Selenomethionine folders contain also:
-Powder X-Ray diffraction High Pressure DATA (NameMaterial_PWXRD_HP)
-Equation of State DATA (NameMaterial_EoS)
All of these files have been used as supporting information throughout the whole thesis.
</span
Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - AHM 2003 poster
No full text6-bromo-n-(3-(difluoromethyl)phenyl)quinolin-4-amine
No full textA routine synthesis was performed to furnish the title compound which incorporates a versatile difluoromethyl group on the aniline substitution of a 4-anilinoquinoline kinase inhibitor motif. In addition, the small molecule crystal structure (of the HCL salt) was solved, which uncovered that the difluoromethyl group was disordered within the packing arrangement and also a 126.08(7)_out of plane character between the respective ring systems within the molecule. The compound was fully characterized with 1H/13C-NMR and high-resolution mass spectra (HRMS), with the procedures described.</p
6-Bromo-N-(2-methyl-2H-benzo[d][1,2,3]triazol-5-yl)quinolin-4-amine
No full textWe describe a straightforward synthesis of the title compound, incorporating a relatively rare 2-methyl-2H-1,2,3-triazole heterocylic motif as a potential kinase inhibitor motif. The small molecule crystal structure has been resolved, revealing an interesting packing arrangement and overall conformation. We also performed routine characterization with 1H/13C-NMR and liquid chromatography (LC) and high-resolution mass spectra (HRMS)
The synthesis of tetrafluorinated aminosugars
No full textThe synthesis of two tetrafluorinated 4-aminosugars, 4-amino-2,3,4-trideoxy-2,2,3,3-tetrafluoro-d-erythro-hexopyranose hydrochloride (7•HCl) and 4-amino-2,3,4-trideoxy-2,2,3,3-tetrafluoro-d-threo-hexopyranose hydrochloride (8•HCl), is described. The amino group in ?-position of a CF2(CF2) group is proposed as a mimic for the hydrogen bond accepting capacity of an alcohol group in an unfluorinated sugar. The synthesis of the two sugars was achieved in 4 steps each from the sulfinylimine diastereoisomers of d-glyceraldehyde
- …
