Computational methods to calculate accurate activation and reaction energies of 1, 3-dipolar cycloadditions of 24 1, 3-dipoles
Theoretical calculations were performed on the 1, 3-dipolar cycloaddition reactions of 24 1,
3-dipoles with ethylene and acetylene. The 24 1, 3-dipoles are of the formula X Y+ Z …
3-dipoles with ethylene and acetylene. The 24 1, 3-dipoles are of the formula X Y+ Z …
Reactivity for the Diels–Alder reaction of cumulenes: a distortion-interaction analysis along the reaction pathway
Cumulenes, including allene, ketenimine, and ketene, can be employed as dienophiles in
Diels–Alder type reactions. The activation energies of a Diels–Alder reaction between …
Diels–Alder type reactions. The activation energies of a Diels–Alder reaction between …
Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals
The bond dissociation energies (BDEs) and radical stabilization energies (RSEs) which
result from 166 reactions that lead to carbon-centered radicals of the type˙ CH2X,˙ CHXY …
result from 166 reactions that lead to carbon-centered radicals of the type˙ CH2X,˙ CHXY …
Distortion–interaction analysis along the reaction pathway to reveal the reactivity of the Alder-ene reaction of enes
R **, S Liu, Y Lan - RSC advances, 2015 - pubs.rsc.org
The reactivity of hetero-substituted propylene in uncatalyzed Alder-ene type reactions was
investigated using CBS-QB3, G3B3, M11, and B3LYP methods, and the results are …
investigated using CBS-QB3, G3B3, M11, and B3LYP methods, and the results are …
Kinetics of nitrosamine and amine reactions with NO3 radical and ozone related to aqueous particle and cloud droplet chemistry
Aqueous phase reactivity experiments with the amines dimethylamine (DMA),
diethanolamine (DEA) and pyrrolidine (PYL) and their corresponding nitrosamines …
diethanolamine (DEA) and pyrrolidine (PYL) and their corresponding nitrosamines …
Influence of connector groups on the interactions of substituents with carbon-centered radicals
AS Menon, T Bally, L Radom - The Journal of Physical Chemistry …, 2012 - ACS Publications
High-level G3X (MP2)-RAD calculations have been carried out to examine the effect of
interposing a “connector” group (W) on the interaction between a substituent (X) and the …
interposing a “connector” group (W) on the interaction between a substituent (X) and the …
The C–H bond dissociation enthalpies in fused N-heterocyclic compounds
YX Wang, WR Zheng, LL Ding - Russian Journal of Physical Chemistry A, 2016 - Springer
The C–H bond dissociation enthalpies (BDEs) of the 26 N, O, S-containing mono-
heterocyclic compounds were evaluated using the composite high-level ab initio methods …
heterocyclic compounds were evaluated using the composite high-level ab initio methods …
Density Functional Theory Calculations on Ni—Ligand Bond Dissociation Enthalpies
B Wang, Y Fu, H Yu, J Shi - Chinese Journal of Chemical Physics, 2014 - pubs.aip.org
The formation and breaking of Ni—L (L= N-heterocyclic carbene, tertiary phosphine etc.)
bond is involved in many Ni-catalyzed/mediated reactions. The accurate prediction of Ni—L …
bond is involved in many Ni-catalyzed/mediated reactions. The accurate prediction of Ni—L …
[CITAS][C] 镍-配体键解离焓的密度泛函理论研究
王冰， 傅尧， 于海珠， 石景 - Chinese Journal of Chemical Physics, 2014