On the Interplay between CH···O and OH···O Interactions in Determining Crystal Packing and Molecular Conformation:  An Experimental and Theoretical Charge Density Study of the Fungal Secondary Metabolite Austdiol (C12H12O5)

2006 ◽  
Vol 110 (12) ◽  
pp. 6405-6414 ◽  
Author(s):  
Leonardo Lo Presti ◽  
Raffaella Soave ◽  
Riccardo Destro
Keyword(s):  
Charge Density ◽  
Secondary Metabolite ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Fungal Secondary Metabolite ◽  
Density Study

Experimental Charge Density Study of a Silylone

2014 ◽  
Vol 53 (10) ◽  
pp. 2766-2770 ◽  
Author(s):  
Benedikt Niepötter ◽  
Regine Herbst-Irmer ◽  
Daniel Kratzert ◽  
Prinson P. Samuel ◽  
Kartik Chandra Mondal ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Study ◽  
Experimental Charge Density

Understanding Hygroscopicity of Theophylline via a Novel Cocrystal Polymorph: A Charge Density Study

2021 ◽  
Author(s):  
Stephen A. Stanton ◽  
Jonathan J. Du ◽  
Felcia Lai ◽  
Gyte Stanton ◽  
Bryson A. Hawkins ◽  
...  
Keyword(s):  
Charge Density ◽  
A Charge ◽  
Density Study

scholarly journals Bond characterization of trans-4,4′-azo-1,2,4-triazole: a combined experimental and theoretical charge density study

2011 ◽  
Vol 67 (a1) ◽  
pp. C510-C510
Author(s):  
W. -C. Chung ◽  
L. -C. Wu ◽  
Y. Wang ◽  
G. -H. Lee ◽  
C. -C. Wang
Keyword(s):  
Charge Density ◽  
Density Study

The search for formal electrostatic effects on molecular conformation and crystal packing: crystal structure of 2,2′′-disubstituted (HversusPPh2) 1,1′-(1,2-phenylene)bis(3-methyl-1H-imidazol-3-ium) bis(trifluoromethanesulfonate)

2016 ◽  
Vol 72 (3) ◽  
pp. 198-202
Author(s):  
Carine Duhayon ◽  
Yves Canac ◽  
Laurent Dubrulle ◽  
Carine Maaliki ◽  
Remi Chauvin
Keyword(s):  
Crystal Structure ◽  
Electrostatic Interactions ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Relative Orientation ◽  
Electron Delocalization ◽  
Electrostatic Effects ◽  
Conformational Freedom ◽  
The Stability ◽  
Bond Character

Electrostatic interactions between localized integral charges make the stability and structure of highly charged small and rigid organics intriguing. Can σ/π-electron delocalization compensate reduced conformational freedom by lowering the repulsion between identical charges? The crystal structure of the title salt, C14H16N42+·2CF3SO3−, (2), is described and compared with that of the 2,2′′-bis(diphenylphosphanyl) derivative, (4). The conformations of the dications and their interactions with neighbouring trifluoromethanesulfonate anions are first analyzed from the standpoint of formal electrostatic effects. Neither cation exhibits any geometrical strain induced by the intrinsic repulsion between the positive charges. In contrast, the relative orientation of the imidazolium rings [i.e. antifor (2) andsynfor (4)] is controlled by different configurations of the interactions with the closest trifluoromethanesulfonate anions. The long-range arrangement is also found to be specific: beyond the formal electrostatic packing, C—H...O and C—H...F contacts have no definite `hydrogen-bond' character but allow the delineation of layers, which are either pleated or flat in the packing of (2) or (4), respectively.

Barriers to rotation of the cyclopentadienyl ligand: spin-lattice relaxation time measurements and atom–atom potential calculations on cyclopentadienyl manganese and rhenium tricarbonyl and vanadium tetracarbonyl complexes

1983 ◽  
Vol 61 (4) ◽  
pp. 737-742 ◽  
Author(s):  
D. F. R. Gilson ◽  
G. Gomez ◽  
I. S. Butler ◽  
P. J. Fitzpatrick
Keyword(s):  
Relaxation Time ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Solid Phase ◽  
Lattice Relaxation ◽  
Lattice Relaxation Time ◽  
Spin Lattice Relaxation ◽  
Spin Lattice Relaxation Time ◽  
Spin Lattice ◽  
Atom Potential

The barriers to cyclopentadienyl ring rotation in the solid phase have been measured by spin-lattice relaxation time methods for the organometallic complexes CpMn(CO)3 (7.24 kJ mol−1), CpRe(CO)3 (7.15 kJ mol−1), and CpV(CO)4 (7.07 kJ mol−1), where Cp = η5-C5H5. Nonbonded atom–atom potential calculations of the barriers in these complexes and in BzCr(CO)3 (Bz = η6-C6H6) show that the molecular conformation of the Mn and Re compounds is determined by crystal packing forces and that concerted ring motions are possible for the cyclopentadienyl complexes, but not for the benzene chromium tricarbonyl.

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