The mononuclear and binuclear mechanisms of Ag(I)-catalyzed azide-alkyne cycloaddition (AgAAC) reaction benzyl azide with phenyl alkyne in gas phase the presence toluene as a solvent for formation 1,4-disubstituted 1,2,3-triazoles have been investigated by DFT calculations using MN12-L MN15-L functionals both basis sets Def2-TZVP including pseudopotential Ag Def2-SVP mean elements. effect PPh3,...

The 1,1,2,2-tetracyanocyclopropane (TCCP) unit presents a synthetically accessible and versatile synthon that can interact with lone-pair or π-electrons by 'non-covalent carbon bonding'. Complexes of TCCP with common small molecules, anions, aromatics like fullerenes, amino acids and nucleobases were computed at the DFT BP86-D3/def2-TZVP level of theory. Binding energies vary between about -10 ...

The nature of the chlorine atom transferred between ammonia and hypochlorous acid was investigated using bonding evolution theory (BET). application topological analysis electron localisation function (ELF) Thom's catastrophe enabled a detailed description chemical bonds non-bonding density. BET performed at DFT(MN15)/def2-TZVPPD computational level. Hausdorff distance used as qualitative view ...

Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH₃, SiH₃, SiMe(SitBu₃)₂, SiiPrDis₂, Tbt (=C₆H₂-2,4,6-(CH(SiMe₃)₂)₃), and Ar* (=C₆H₃-2,6-(C₆H₂-2, 4,6-i-Pr₃)₂)). The theoretical results show that these triply bonded RTl≡PR compounds have a preference for a...

A series of mononuclear V((V)), V((IV)) and V((III)) complexes were investigated by V L-edge near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The spectra show significant sensitivity to the vanadium oxidation state and the coordination environment surrounding the vanadium center. The L-edge spectra are interpreted with the aid of the recently developed Density Functional Theory/...

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

Heating K(4)Mo(2)Cl(8) and 2 equiv of Li[RC(NDipp)(2)] (R = H, Ph; Dipp = 2,6-i-Pr(2)C(6)H(3)) in tetrahydrofuran (THF) at 60 degrees C gives two paddlewheel type quadruply bonded dimolybdenum complexes, Mo(2)(mu-Cl)[Cl(2)Li(OEt(2))][mu-eta(2)-RC(N-2,6-i-Pr(2)C(6)H(3))(2)](2) (R = H (1), Ph (2)). The Mo-Mo bond lengths of 1 and 2 are 2.0875(4) and 2.0756(8) A, respectively, indicating typical M...

A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86, TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray da...

In this paper we combine high level theoretical calculations (RI-MP2/def2-TZVP) with Cambridge Structural Database (CSD) analysis to demonstrate the importance of carbon bonding in cyclobutane rings. The higher ability of four-membered rings to interact with electron rich molecules is rationalized using several computational tools, including molecular electrostatic potential surfaces, energetic...