Quantitative interpretation of stable hydrogen isotope ratios (H/H) in organic compounds is greatly aided by knowledge of the relevant equilibrium fractionation factors (eeq). Previous efforts have combined experimental measurements and hybrid Density Functional Theory (DFT) calculations to accurately predict equilibrium fractionations in linear (acyclic) organic molecules (Wang et al., 2009a,b...

In the title compound, [Ni(C7H12N2)4(H2O)2]Cl2, the nickel(II) ion has a distorted octa-hedral coordination environment. It is surrounded by three N atoms and one O atom occupying the equatorial plane, and one N and one O atom in the axial positions. The imidazole ring systems are inclined to one another with dihedral angles varying between 38.3 (4) and 74.1 (4)°. In the crystal, mol-ecules are...

The structure of the title salt, {[Cu(CN)(C₄H₁₃N₃)]ClO₄}(n), is composed of copper-containing cations and perchlor-ate anions. The Cu(II) atom shows a square-pyramidal coordination, with equatorial positions occupied by the cyanide C atom [Cu-C = 1.990 (3) Å] and the N atoms of the diethyl-enetriamine ligand (average Cu-N = 2.033 Å), while the axial position is occupied by the N atom of a c-gli...

In the title compound, C22H19Cl2NO3, the central six-membered ring is in a twist-boat conformation. The two aryl groups are in equatorial positions, trans to each other and with a dihedral angle of 77.50 (2)° between them. One of the least hindered -CH2- groups and one of the aryl-substituted C atoms, with its axial H atom, are in the flagpole positions. The eth-oxy-carbonyl group is in an equa...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

nbo analysis, hybrid density functional theory (b3lyp/6-311+g**) and ab initio molecular orbital (hf/6-311+g**) based methods were used to study the anomeric effects (ae), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

Ab initio HF/6-31G* Methode was employed to calculate the bond length in 2- phosphinanes when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2- boromo substituented phosphinanes. The effect of anomeric effec...

Ab initio HF/6-31G* Methode was employed to calculate  the bond length in 2- phosphinanes  when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of  the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2-boromo substituented phosphinanes. The effect of anomeric eff...

Ab initio HF/6-31G* Methode was employed to calculate  the bond length in 2- phosphinanes  when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of  the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2-boromo substituented phosphinanes. The effect of anomeric eff...