The reaction of NH2 radicals with C3H8 is crucial for understanding the combustion behavior NH3/C3H8 blends. In this study, we investigated temperature dependence rate coefficients hydrogen abstraction reactions by using high-level theoretical approaches. potential energy surface was constructed at CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level theory, and were computed conventional transition s...

As gold clusters increase in size, the preferred structure changes from planar to three-dimensional and, for anionic clusters, Au(n)-, the two-dimensional(2D)-->three-dimensional (3D) transition is found experimentally to occur between n=11 and n=12. Most density functionals predict that planar structures are preferred up to higher n than is observed experimentally, an exception being the local...

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

The molecular mechanism of the reactions between four carbonyl oxides and ammonia/water are investigated using M06-2X functional together with 6-311++G(d,p) basis set. analysis activation reaction enthalpy shows that exothermicity each process increased substitution electron donating substituents (methyl ethenyl). Along pathway, two new chemical bonds C?N/C?O O?H expected to form. A detailed fl...

We investigate the performance of a set recently introduced range-separated double-hybrid functionals, namely ?B2-PLYP, ?B2GP-PLYP, RSX-0DH, and RSX-QIDH models for hard-to-calculate excitation energies. compare with parent (B2-PLYP, B2GP-PLYP, PBE0-DH, PBE-QIDH) other (DSD-PBEP86) as well some most widely employed hybrid functionals (B3LYP, PBE0, M06-2X, ?B97X). For this purpose, we select num...

Polycyclic aromatic hydrocarbons (PAHs) are important intermediates to soot formation in combustion. A reliable database of their thermochemistry is required for the development chemical kinetic models describing gas-phase chemistry hydrocarbon fuels. In this study, temperature-dependent thermodynamic properties consistently determined using high-accuracy quantum calculations an extensive set P...

Electrodeposition of elemental Te from [NnBu4]2[TeCl6] in a weakly coordinating solvent, dichloromethane, has been investigated. The reduction the Te(IV) complex to deposit shows very large (> 1 V) overpotential on clean Pt macrodisc electrodes and microelectrodes that is significantly reduced once deposited electrode. Corresponding studies show there no significant for deposition Te(II) comple...