in this paper geometry optimization of two ionic complexes such as cr042-gly+1, and mo042- gly+i have been carried out at the hf and b3lyp levels oftheory with 6-31g* basis set in the gas phase. moreover, chemical shift andnatural bond of orbital (nbo) of these compounds have been obtainedusing nmr and nbo methods. finally, the obtained theoretical results werecompared with each other.

In the title compound, C(4)H(8)N(3)O(+)·C(4)H(3)O(4) (-), the cations and anions are linked through N-H⋯O hydrogen bonds making a ionic pair with an R(2) (2)(8) ring motif. These ionic pairs are further connected through another N-H⋯O hydrogen bond, leading to an R(6) (6)(16) ring motif around the inversion centres of the unit cell. These approximately planar aggregates are further connected th...

A decade ago, the Bohr radius of hydrogen atom was interpreted as the sum of two Golden sections pertaining to the electron and proton, and those of the bond length of a hydrogen molecule as the cationic and anionic radii. Subsequently, this result was shown to be applicable to other elements as well. Further, the bond lengths in the structures of molecules were found to be sums of the appropri...

The chemical bonding in methylalkalimetals (CH(3)M)(n)() (M = Li-K; n = 1, 4) has been investigated by making use of topological analyses grounded in the theory of atoms in molecules (AIM) and in the electron localization function (ELF). Both analyses describe the C-M bond as an ionic interaction. However, while AIM diagnoses a decrease of ionicity with tetramerization, ELF considers tetramers ...

We study the dynamics of the formation of multiple hydrogen bonds between ionic liquid anions and cellulose using molecular dynamics simulations. We examine fifteen different ionic liquids composed of 1-alkyl-3-methylimidazolium cations ([Cnmim], n = 1, 2, 3, 4, 5) paired with either chloride, acetate or dimethylphosphate. We map the transitions of anions hydrogen bonded to cellulose into diffe...

Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for characterizing the hydrogen bond patterns. The results suggest that the fluoride complex has a unique...

Imidazolium, pyridinium, pyrrolidinium, piperidinium, morpholinium, and quaternary ammonium bis(trifluoromethylsulfonyl)imide salts were functionalized with a carboxyl group. These ionic liquids are useful for the selective dissolution of metal oxides and hydroxides. Although these hydrophobic ionic liquids are immiscible with water at room temperature, several of them form a single phase with ...

A synthetic strategy for constructing ionic hydrogen-bonded materials by combining perhalometallate anions with cations able to serve as hydrogen bond donors is presented. The approach is based on identification of well defined hydrogen bond acceptor sites on the anions by a combination of experimental and theoretical approaches. Selective population of these sites by hydrogen bond donors has t...