In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

A series of mononuclear zinc thiolate complexes have been prepared and fully characterized. The reactions of the complexes with alkyl halides, leading to zinc halides and the corresponding thioethers, have been examined by kinetic methods. In toluene, the reactions obey a second-order rate law displaying activation parameters consistent with a S(N)2 attack of the zinc-bound thiolate on the carb...

Fluid interfaces provide an advanced platform for directed self-assembly of organic composites and formation supramolecular polymers (SPs). Intermolecular interactions govern the polymerization processes, with hydrogen bonding (H-bonding) as a key interaction in chemistry biology. Two purposefully designed supra-amphiphiles assessing role H-bonding were their (SP) at air/water interface was com...

Quantum mechanical calculations are presented that predict that one-bond deuterium isotope effects on the (15)N chemical shift of backbone amides of proteins, (1)Delta(15)N(D), are sensitive to backbone conformation and hydrogen bonding. A quantitative empirical model for (1)Delta(15)N(D) including the backbone dihedral angles, Phi and Psi, and the hydrogen bonding geometry is presented for gly...

Thermodynamically stable phases of sodium amide (NaNH2) at pressures up to 20 GPa have been determined using the ab initio evolutionary structure prediction. We find that the ground-state phase α-NaNH2 (orthorhombic, Fddd) first transforms into β-NaNH2 (orthorhombic, P21212) at 2.2 GPa; then, γ-NaNH2 (monoclinic, C2/c) becomes stable at 9.4 GPa. In addition to strong ionic bonding between Na an...

Classically, the MH2 bonding is viewed as cis-M(H)2 (or dihydride complex), however in complexes such as Mo(CO)3(PPr3)2H2, the dihydrogen (η-H2) ligand was found with it’s H-H bond intact (dihydrogen complex). To compare and contrast the classical and nonclassical views of the MH2 bonding, neutron diffraction analysis of classical and nonclassical complexes were compared. A proton NMR method ba...

The asymmetric unit of the title salt, C7H7N2 (+)·BF4 (-), comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C-H⋯F hydrogen bonding, that are approximately parallel to (010). Further C-H⋯F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component n...

In the crystal structure of the title compound, C(13)H(14)N(2)·C(7)H(7)NO(2), the 4,4'-trimethyl-ene-dipyridine (TMDP) mol-ecule displays an approximately planar structure, the maximum atomic deviation excluding H atoms being 0.118 (2) Å and the dihedral angle between the pyridine rings 4.59 (10)°. The TMDP and 4-amino-benzoic acid (ABA) mol-ecules are linked by O-H⋯N and N-H⋯N hydrogen bonding...

The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors ...

The title compound, C17H20N4O2, was prepared by the reaction between 1,3-di-amino-propane and isatoic anhydride in water. The carbonyl O atoms are involved in intra-molecular hydrogen bonding with the amine group and inter-molecular hydrogen bonding with an amide H atom of an adjacent mol-ecule. In the crystal, pairs of N-H⋯O hydrogen bonds link mol-ecules into inversion dimers and further N-H⋯...