Trends in R-X Bond Dissociation Energies (R-center dot = Me, Et, i-Pr, t-Bu, X-center dot = H, Me, Cl, OH)

• Trends for R X bond dissociation energies have been examined with density functional methods of B3LYP, BMK, M06-2X, MC3MPW, B2PLYP, MCG3-MPW, and XYG3, as well as 03, MCG3/3, G3X, and 04 theories as functions of alkylation (i.e., IT = Me, Et, i-Pr, (-Bu) and X' substitution (i.e., X' = H, Me, Cl, OH). The results highlight the physical origin of success or failure of each method and demonstrate the good agreement with experimental results for G4, MCG3-MPW, and XYG3. The last holds great promise as a reliable method that is applicable to larger systems.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

Nyckelord

Physical chemistry

Fysikalisk kemi

Atomic and molecular physics

Atom- och molekylfysik

Publikations- och innehållstyp

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