Datos sobre las comunidades ibéricas de Pinguiculion longifoliae F. Casas 1970 (Cl. Adiantetea capilli-veneris Br.-Bl. in Br.-Bl., Roussine & Nègre 1952)

F , Cl , Br ) . Validation of hybrid DFT methods

A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase

A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. We found that fluorine atoms have weak ...

a theoretical survey on strength and characteristics of f•••f, br•••o and br•••br interactions in solid phase

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes.

A series of ring-shaped molecular complexes formed by H(3)N, HF and XY (X = Cl, Br and Y = F, Cl, Br) have been investigated at the MP2/aug-cc-pVTZ level of theory. Their optimized geometry, stretching mode, and interaction energy have been obtained. We found that each complex possesses two red-shifted hydrogen bonds and one red-shifted halogen bond, and the two hydrogen bonds exhibit strong co...

The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes

Electronic structure of the XeOF2 molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The...