the methamphetamine has been studied theoretically at the mp2 [1]/6-31g[2] level in gas phase.methamphetamine has been investigated via nmr, frequencies calculation and nbo analysis. thestructure of methamphetamine was designed primarily using of chem. bio draw and it geometry hasbeen optimized at the mp2/6-31g computational level. the present work consists the study of themethamphetamine repor...

Protective coatings applied to cathodes help overcome interface stability issues and extend the cycle life of Li-ion batteries. However, within 3D cathode composites it is difficult isolate effect coating because additives non-ideal interfaces. In this study we investigate niobium oxide (NbO x ) as in a thin-film model system, which provides simple access cathode-coating-electrolyte interface. ...

Fast oxide-ion conductivity in Bi 3.9 Sr 0.1 NbO 8? ? Cl is reported for the first time, and this oxide stable under a reducing atmosphere.

The first silver-FOX, silver-ammonia-FOX, and silver-amine-FOX compounds were synthesized by the reactions of silver nitrate with K-FOX or guanidine-FOX in water, aqueous ammonia, and amines, respectively. The crystal structure of silver-ammonia-FOX exhibits unique covalent bonding behavior, which is supported by NBO calculations.

Two isomeric phases of the NbO-type structure have been discovered: PCN-16 (alpha phase) and PCN-16' (beta phase), and gas sorption studies revealed that the alpha phase possesses a larger surface area, leading to higher hydrogen and methane storage capacity as compared with the beta phase.

A copper-based NbO-type metal-organic framework constructed from a tetracarboxylate incorporating phenylethyne as a spacer exhibited an exceptionally high methane working capacity of 184 cm(3) (STP) cm(-3) for methane storage. The value is among the highest reported for MOF materials.

A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] ́ anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F . . . F distance. However several [FHF] ́ systems characterized by D8h symmetry were found, the same as this anion possesses in the gas phase. The analysis of CSD ...

Nuclear magnetic shielding tensors computed by the gauge including atomic orbital ~GIAO! method in the Hartree–Fock self-consistent-field ~HF-SCF! framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding ~NCS! analysis, an extension of natural bond orbital ~NBO! analysis. NCS analysis complements the description provided by ...

Centrosymmetric species with AB2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been predicted to exhibit an unusual form of three-center/four-electron (3c/4e) long-bonding bonding/antibonding interactions occur between two (B–B) bypassing albeit via sharing latter’s lone pair. Such a long-bond sigma- and pi-type has so far as single b...