Empirical Ligand Field Molecular Mechanics (LFMM) parameters for Co-III-F and Co-III-CN bonds are developed from Density Functional Theory (DFT) calculations on octahedral [CoF6](3-) and [Co(CN)(6)](3-). In addition to the T-5(2g) and (1)A(1g) ground states of [CoF6](3-) and [Co(CN)(6)](3-) respectively, DFT can also access the low-spin form of [CoF6](3-) and the high-spin form of [Co(CN)(6)](3-) as well as the averaged d configuration (ADC) state corresponding to a t(2g) (3.6)e(g) (2.4) configuration in which the ligand field stabilisation energy is formally zero. DFT orbital energies are used to estimate the dependence of Delta(oct) on the Co-L distance which, when used in conjunction with the relation that the DFT spin state energy diffe...
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-...
The fundamental balance between high- and low-spin states of transition metal systems depends on bot...
The local density approximation and a range of nonhybrid gradient corrected density functionals (PW9...
We report a detailed DFT study of the energetic and structural properties of the spin-crossover Co(I...
The development and application of molecular mechanics methods which include an explicit treatment o...
Highly accurate estimates of the high-spin/low-spin energy difference ΔEHLel in the high-spin comple...
Co(III) complexes are increasingly prevalent in homogeneous catalysis. Catalytic cycles involve mult...
Cr(CO)n (n) 1-6) systems were studied for all possible spin states using density functional and high...
Conspectus The great diversity and richness of transition metal chemistry, such as the features of a...
© 2010 the Owner Societies. Density functional theory (DFT) is widely used in transition-metal chemi...
We report an assessment of the performance of density functional theory-based multireference configu...
Density functional approximations (DFAs) are often used to predict the energetic of transition metal...
Co(III) complexes are increasingly prevalent in homogeneous catalysis. Catalytic cycles involve mult...
State-of-the-art generalized gradient approximation (GGA) (PBE, OPBE, RPBE, OLYP, and HCTH), meta-GG...
ABSTRACT: The electronic structure of a diiron (FeFe) complex with strong metal−metal interaction an...
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-...
The fundamental balance between high- and low-spin states of transition metal systems depends on bot...
The local density approximation and a range of nonhybrid gradient corrected density functionals (PW9...
We report a detailed DFT study of the energetic and structural properties of the spin-crossover Co(I...
The development and application of molecular mechanics methods which include an explicit treatment o...
Highly accurate estimates of the high-spin/low-spin energy difference ΔEHLel in the high-spin comple...
Co(III) complexes are increasingly prevalent in homogeneous catalysis. Catalytic cycles involve mult...
Cr(CO)n (n) 1-6) systems were studied for all possible spin states using density functional and high...
Conspectus The great diversity and richness of transition metal chemistry, such as the features of a...
© 2010 the Owner Societies. Density functional theory (DFT) is widely used in transition-metal chemi...
We report an assessment of the performance of density functional theory-based multireference configu...
Density functional approximations (DFAs) are often used to predict the energetic of transition metal...
Co(III) complexes are increasingly prevalent in homogeneous catalysis. Catalytic cycles involve mult...
State-of-the-art generalized gradient approximation (GGA) (PBE, OPBE, RPBE, OLYP, and HCTH), meta-GG...
ABSTRACT: The electronic structure of a diiron (FeFe) complex with strong metal−metal interaction an...
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-...
The fundamental balance between high- and low-spin states of transition metal systems depends on bot...
The local density approximation and a range of nonhybrid gradient corrected density functionals (PW9...