Data for: Formation of CO2 bubbles in epoxy resin coatings: A DFT study
收藏NIAID Data Ecosystem2026-03-10 收录
官方服务：
资源简介：
Calculation data for GB, pKa, Gibbs free energy changes for reactions between epoxy resin and amines.
应用场景：
创建时间：
2018-10-28
相关数据集
Cyclohelminthol CPs: Scope and Limitations of Density Functional Theory-Based Structural Elucidation of Natural Products
The effectiveness and limitations of density functional theory (DFT) calculations in the structural determination of complexed and conformationally flexible natural products were demonstrated using th
NIAID Data Ecosystem70
Tungsten(VI) N-Heterocyclic Carbene Complexes: Synthetic, Structural, and Computational Study
The reaction of WOCl4 with 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (Idipp) leads to an orange solid whose spectroscopic data are consistent with the 1:1 adduct [WOCl4(Idipp)]. Computational
NIAID Data Ecosystem30
Density Functional Theory Investigation of Decamethyldizincocene
A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is
NIAID Data Ecosystem20
Regioselective Palladium-Catalyzed Heterocyclization–Sonogashira Coupling Cascades from 2‑Alkynylbenzamides and Terminal Alkynes: Experimental and DFT Studies
A regioselective heterocyclization–Sonogashira coupling cascade between 2-alkynylbenzamides and terminal alkynes is described. The reaction proceeds under Pd(II) catalysis, with air used as a termina
NIAID Data Ecosystem50
Reactivity of a (Bis-NHC)tricarbonylruthenium(0) Complex with Methyl Triflate and Methyl Iodide. Formation of Methyl- and Acetylruthenium(II) Derivatives: Experimental Results and Mechanistic DFT Calculations
The ruthenium(0) complex [Ru{κ2C2-MeIm(CH2)3ImMe}(CO)3] (1), MeIm(CH2)3ImMe = 1,3-bis(3-methylimidazol-2-yliden-1-yl)propane, which contains a chelating bis(N-heterocyclic carbene) ligand, rea
NIAID Data Ecosystem30
