✍ Scribed by Jochen Autschbach; Tom Ziegler
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc
## Abstract INDO parameterized calculations of ^n^__J__(^19^F^15^N) are reported where __n__=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated resul
## Abstract Conformational study of 2‐(2‐pyrrolyl)pyridine and 2,6‐di(2‐pyrrolyl)pyridine was performed on the basis of the experimental measurements and high‐level __ab initio__ calculations of the one‐bond ^13^C–^13^C, ^13^C–^1^H and ^15^N–^1^H spin–spin coupling constants showing marked stereoch
## Abstract Sum‐over‐states perturbation and self‐consistent perturbation calculations of ^__n__^__J__(CC) using standard INDO parameters are discussed. Calculated values of ^1^__J__(OC) for acetone are reported. In general it seems that the sum‐over‐states calculations are the more reliable. The i