A Combined Theoretical and Cambridge Structural Database Study of π-Hole Pnicogen Bonding Complexes between Electron Rich Molecules and Both Nitro Compounds and Inorganic Bromides (YO2Br, Y = N, P, and As)

2014 ◽  
Vol 118 (15) ◽  
pp. 2827-2834 ◽  
Author(s):  
Antonio Bauzá ◽  
Rafael Ramis ◽  
Antonio Frontera
Keyword(s):  
Nitro Compounds ◽  
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.

scholarly journals Directionality of π-holes in nitro compounds

2015 ◽  
Vol 51 (8) ◽  
pp. 1491-1493 ◽  
Author(s):  
Antonio Bauzá ◽  
Tiddo J. Mooibroek ◽  
Antonio Frontera
Keyword(s):  
Nitro Compounds ◽  
Cambridge Structural Database ◽  
Structural Database ◽  
Statistical Survey

A statistical survey of the Cambridge Structural Database reveals that the interaction between the π-holes of nitro groups and electron-rich atoms is somewhat directional.

π-Hole Interactions with Various Nitro Compounds Relevant for Medicine: DFT Calculations and Surveys of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB)

Synthesis ◽  
2019 ◽  
Vol 52 (04) ◽  
pp. 521-528 ◽  
Author(s):  
Jari M. Hoffmann ◽  
Akshay K. Sadhoe ◽  
Tiddo J. Mooibroek
Keyword(s):  
Dft Calculations ◽  
Protein Data Bank ◽  
Data Bank ◽  
Nitro Compounds ◽  
Cambridge Structural Database ◽  
Interaction Energies ◽  
Dft Computations ◽  
Structural Database

Model DFT computations and a thorough evaluation of the Cambridge structural database (CSD) and the protein data bank (PDB) were conducted to assess the occurrence and significance of intermolecular π-hole interactions with various nitro compounds relevant to medicine. DFT calculations indicate interaction energies between –3.9 to –6.5 kcal·mol–1, which is in the order of typical hydrogen- and halogen­-bonding interactions. Ample structural evidence for the occurrence of nitro π-hole interactions was found within the CSD and the PDB.

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