The effect of substituents on C NO 2 bond energies was explored with high level calculations. Geometries for the compounds NO 2 CXH 2; X = H, F, OH, NH 2, CH 3 and NO 2 CH Y; Y = O, CH 2 were optimized with the 3-21G basis set. Bond energies, calculated with full MP4/6...
Density Functional Theory (DFT) calculations elucidate the effect of OH and CH3 groups on the adsorption of furfural. Since POPs are amorphous and hard to model computationally, we focus on the functional groups of POPs rather than the detailed spatial configuration. Therefore, the 2D graphene ribb...
Enantiomeric Excess Percent Optical Purity Calculations and Logic 12:52 E Z Geometric Isomers for Alkenes 12:07 Cis Trans Geometric Isomers for Alkenes and Cyclohexane 11:15 1. Mechanism How Energies and Kinetic Order Influence Reaction Rates 49:00 38. Review Synthesis of Cortisone 52:09 ...
The free energy barrier to rotation about the Csp2—N bond in 4-bromo-2,6-difluoro-N-rnethylaniline. Molecular orbital calculations and experiments. Inversion Ted Schaefer, Glenn H. Penner, Kirk Marat, Rudy Sebastian Canadian Journal of Chemistry, 1984, 62(12): 2686-2691, 10.1139/v84-456...
133 For tetramethyl- and pentamethyl-substituted arenes, electron transfer becomes a competitive pathway and thermodynamic and kinetic calculations correctly predict the experimentally reported electron transfer crossover region.133 View chapter Book series 2018, Advances in Organometallic ChemistryCiprian I. ...
We tested more complex tip conformations and found the effect in tip-sample interaction energy, whose gradient is proportional to the forces, is negligible (Supplementary Figure 2). The relative frequency shifts from calculations are in excellent agreement with the measured curves for both CO and ...
These parameters are reevaluated taking band calculations as the standard for ${V}_{1}$ (but using the atomic term values to scale from material to material) and taking the energy of the optical-absorption peak as the standard for ${V}_{2}$ and ${V}_{3}$ (but using the dielectric...
MNDO calculationsorganic compounds/ energy barriersbond ruptureenergetic moleculesMNDO/3NO 2high-rate exothermic reactiondetonationA calculation of the energy for bond rupture for a number of energetic molecules using MNDO/3 indicates that the weakest bond is generally that between the NO 2 and the ...
1b)32. Recent DFT calculations by Wong et al. offer theoretical basis into the potential competitiveness of XB catalysis with respect to thiourea catalysis43. Lately, Yeung and coworkers also reported that XB catalysis enables addition of silylated C-nucleophiles to N-acyliminium ions (Fig. 1c...