scholarly journals Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study

Molecules ◽  
2015 ◽  
Vol 20 (7) ◽  
pp. 11632-11659 ◽  
Author(s):  
David Quiñonero
Keyword(s):  
Anion Recognition ◽  
Cambridge Structural Database ◽  
Database Study ◽  
Structural Database

The nature of the C–Br⋯Br–C intermolecular interactions found in molecular crystals: a general theoretical-database study

CrystEngComm ◽  
2015 ◽  
Vol 17 (17) ◽  
pp. 3354-3365 ◽  
Author(s):  
Marçal Capdevila-Cortada ◽  
Juan J. Novoa
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Calculations ◽  
Molecular Crystals ◽  
Cambridge Structural Database ◽  
Database Study ◽  
Structural Database

The properties of C–Br⋯Br–C interactions have been determined by doing MP2 theoretical calculations on model dimers and on dimers taken from the Cambridge Structural Database (presenting Br⋯Br distances within the 3.0 to 4.5 Å range).

A database study of the bonding and conformation of bis-sulfonylamide/-imide moieties

1996 ◽  
Vol 52 (4) ◽  
pp. 720-727 ◽  
Author(s):  
P. Bombicz ◽  
M. Czugler ◽  
A. Kálmán ◽  
I. Kapovits
Keyword(s):  
Cambridge Structural Database ◽  
Database Study ◽  
Bond Angles ◽  
Internal Rotations ◽  
Structural Database ◽  
Metal Bonds

The bonding and conformational characteristics of bissulfonylamides and analogous imides are compared. Structures (44 altogether) containing R—SO2—NQ—SO2—R′ units were retrieved from the Cambridge Structural Database. They are either neutral (Q-H, alkyl or aryl groups, hereto atoms such as O and S) or charged (Q = e−) and bearing the functions R, R′ = Me, Et or Ph, respectively. The principal conformations of the —SO2—NQ—SO2— bridge (open versus folded) are represented by sodium dibenzenesulfonamide (BSULFA) and dibenzenesulfonimide (NABSUF). In addition to the compounds possessing Q = alkyl or aryl functions, complexes with N-metal bonds could clearly be distinguished. The dominant forms of SVI—X (X = O, N C) bonds are characterized and correlated with the bond angles formed around the S atoms. The marked difference between the archetypes of the S—N bonds (i.e. nitrogen charged or neutral) indicated that the interdependence of the S—X bonds, i.e. the size and the shape of the SVI[O,O′,N,C] tetrahedra, are principally governed by the environment of the N atoms. The conformation symmetry and dissymmetry of the charged and neutral —SO2—NQ—SO2— moieties are described in terms of the internal rotations about the bonds in the R—S—N—S—R′ fragment.

Crystal engineering of the composition of pharmaceutical phases. 3. Primary amide supramolecular heterosynthons and their role in the design of pharmaceutical co-crystals

2005 ◽  
Vol 220 (4) ◽  
Author(s):  
Jennifer A. McMahon ◽  
Joanna A. Bis ◽  
Peddy Vishweshwar ◽  
Tanise R. Shattock ◽  
Olga L. McLaughlin ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Functional Groups ◽  
Crystal Engineering ◽  
Cambridge Structural Database ◽  
Primary Amide ◽  
Supramolecular Synthons ◽  
Database Study ◽  
Structural Database ◽  
Hydrogen Bond Donors

AbstractA Cambridge Structural Database study of supramolecular synthons involving primary amides reveals that 84% form amide-amide dimers, whereas 14% form catemers in the absence of other competing hydrogen bond donors and/or acceptors. However in the presence of chemically different but complementary functional groups,

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