Ab initio calculations have been performed on a series of complexes formed between halogen-containing molecules and ammonia to gain a deeper insight into the nature of halogen bonding. It appears that...
A study of the halogen...halogen contacts in organic compounds using ab initio calculations and the results of previously reported crystallographic studies show that these interactions are controlled ...
The structures of in situ pressure-frozen chlorotrimethylsilane crystals, (CH3)3SiCl, have been determined at 0.23, 0.30 and 0.58 GPa. The molecular arrangements in the low-temperature and high-pressu...
Reactions of elementary mercury in the gas phase (GEM) have been investigated at the DFT level in the presence of halogen radicals and/or halogen anions. In the presence of radicals, the formation of ...
Isomers 1,2-dichlorobenzene (o-DCB) and 1,3-dichlorobenzene (m-DCB) were high-pressure frozen in-situ in a Merrill-Bassett diamond-anvil cell and their structures determined at room temperature and at...
The crystal structure of the novel methylene-bridged tetraorganodistannoxane ([Ph(HO)SnCH2Sn(I)Ph]O)4 (1) depends on the solvent it is crystallised from and is controlled by hydrogen bridges and inter...
Slightly attractive: The attractive and anisotropic nature of the ClCl interaction in C(6)Cl(6) is experimentally demonstrated from an expansion of the electron density rho(r) around the chlorine nucl...
Trends in the properties of normal valent and multivalent halogen-oxygen bonding are examined for the isomers of the halogen polyoxide families of the types (YXO2) and (YXO3), Y = Cl, Br, I, H, CH(3),...