The BeF4 ion is an almost regular tetrahedron with an average vibrationally-corrected Be-F bond length of 1.549 and an average bond angle of 109.8掳. The hydrogen atoms bonded to the N(2) atom give a diffuse spread electron distribution, whereas those bonded to the N(1) atom are clearly...
Almost all of the citrate bond distances, bond angles, and torsion angles fall within the normal ranges indicated by a Mercury Mogul geometry check (Macrae et al., 2020). Only the O13—C5—C4 angle of 117.3° [average = 119.4 (7)°, 6-score = 3.2] is flagged as unusual. Mogul...
In conclusion, by showing the FE and the AFE phase of HOIP NH4PbI3with non-polar A site molecule, we clarify the subtle and crucial role of the hydrogen bond between organic molecule and inorganic frame of the lattice. Our results confirmed that the condensation of the long-range periodic p...
(11) 107.04 (11) Noteworthy, the H-bond O9–H9¨ ¨¨ O5 refined to an almost symmetric O9¨ ¨¨ H9¨ ¨¨ O5 hydrogen bridge with very similar distances of the H atom to both oxygen neighbors (1.17 (3) and 1.26 (3) Å) and a 180 (3)˝ O–H¨ ¨¨ O bond angle....
D–H, H···A, D···A hydrogen bond lengths( ̊A) and DHA angle (deg), with D = Donor and A = Accep-tor: N(1)-H(1C)···F(1) 0.89(4), 1.88(4), 2.7308(19), 159(3);N(1)-H(1B)···(F2), 0.92(3), 1.76(2), 2.6615(13), 168(2);N(1)-H(1A)··...
The charge contained by C O2 moi- ety in the N H4-CO2 complex is -0.59e such that the bond angle of CO2 is reduced to 130.8°. Therefore, like NLi4, NH4 can activate the CO2 molecule. Albeit, the interaction in NLi4-CO2 takes place via two Li–O bonds...
In order to support such assignments, normal coordinate analyses of the skeletal vibrations are carried out on the basis of a modified valence force field including the bond-bond angle-angle interactions. Approximate stretching and bending force constants of the U-O and U-X bonds in the UO 2 ...
The structure of (NH4)2S5 is characterized by tetrahedral NH4+ cations and helical S52 anions with all-trans conformation (skrew order k = 3.76; [unk](S – S) = 2.057 (3×) and 2.073 (1×); β(S/S/S) = 107.2° – 109.0°; dihedral angle = 67.1°; 68.0°). The analysis of...
Some properties playing a key role for this dihydrogen bonded system, such as the bond length, bond angle, and distribution of atomic charges, are investigated in detail by comparing the results of path integral and classical molecular dynamics with those of the equilibrium structure. It was ...
Slow aquation with retention of a binuclear structure occurs with time in 1 and 6 M . At 75 or 90掳C, the process is faster with the disrupture of the Os-O-Os bond and the formation [OsCl] ions in 6 M and a mixture of [OsCl] and [Os(HO)Cl] ions in 1 M ....