The structure of ruthenium-based olefin metathesis catalyst 3 and model pi-complex 5 in solution and in the solid state are reported. The N-tolyl ligands, due to their lower symmetry than the traditional N-mesityl substituents, complicate this analysis, but ultimately provide explanation for the enhanced reactivity of 3 relative to standard catalyst 2. The tilt of the N-tolyl ring provides addi...

Adiabatic time-dependent density functional theory is a powerful method for calculating electronic excitation energies of complex systems, but the quality of the results depends on the choice of approximate density functional. In this article we test two promising new density functionals, M11 and M11-L, against databases of 214 diverse electronic excitation energies, and we compare the results ...

Bioconjugation reactions are critical to the modification of peptides and proteins, permitting introduction biophysical probes onto proteins as well drugs for use in antibody-targeted medicines. A diverse set chemical reagents can be employed these circumstances covalently label protein side chains, such amine moiety chain lysine thiol functionality cysteine residues, two more frequently sites ...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

This work reports the theoretical study carried out with M06-2x functional and aug-cc-pVTZ basis set of four ammonium two phosphonium salts, Me3NH+Cl–, Me3NH+Br–, Me4N+Cl–, Me4N+Br–, Me4P+Cl– Me4P+Br–. The structure monomeric dimeric complexes (between 1 5 conformations each) has been analyzed in what concern geometries, energies NH+ stretching frequencies. geometries were successfully compared...

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in polluted urban atmosphere, which has become a serious environmental concern. The most important atmospheric loss process carbazole reaction with OH radical. present work investigated mechanism OH-initiated oxidation degradation by using density functional theory (DFT) calculations at M06-2X/6-311++G(3df,2p)//...

Reaction of the pincer hydride complex ((tBu)PCP)Ni(H) [(tBu)PCP = 2,6-C(6)H(3)(CH(2)P(t)Bu(2))(2)] with BH(3)·thf in THF at 190 K generates the corresponding borohydride complex ((tBu)PCP)Ni(BH(4)). The kinetically stable (but thermodynamically unstable) species undergoes reversible borane loss. The related fluoride complex ((tBu)PCP)Ni(F) shows the same reactivity towards BF(3)·Et(2)O, produc...