✍ Scribed by Berta Fernández; Saulo A. Vázquez; Miguel A. Ríos
No coin nor oath required. For personal study only.
An ab initio study of 3‐chloro‐, 3‐hydroxy‐, 3‐mercapto‐, and 3‐amino‐propanenitrile and 4‐chloro‐bu‐ tanenitrile was carried out at several levels of theory. The calculated stabilities and geometrical trends are interpreted in terms of the effects of intramolecular hydrogen bonds and anomeric interactions, and compared with available experimental data.
📜 SIMILAR VOLUMES
## Abstract Density functional calculations on a range of hydrogen bonded clusters of cisplatin are reported. A systematic search of 1:1 cisplatin:water complexes reveals only three stable minima, which contain a number of common, recurring interactions, such as an NH … OH … Cl bridging mode. Exp
## Abstract Chemical shifts of H‐bonded protons in tetrabutylammonium hydrogen maleate and 14‐substituted picolinic acid __N__‐oxides have been measured in a number of dry solvents, of different activity, in order to distinguish between symmetrical single minimum and asymmetrical hydrogen bonds. In
The hydrogen-bond ability of nitrogen in X-CNÁÁÁHO-R systems was investigated using crystallographic data retrieved from the Cambridge Structural Database and via ab initio calculations. The classification of hydrogen-bond geometries by the nature of the donor shows that the strength of the interact
Theoretical simulation of the bandshape and fine structure of the s stretching band is presented for tropolone-H and tropolone-D taking into account an Ž . adiabatic coupling between the high-frequency O᎐H D stretching and the low-frequency intra-and intermolecular O . . . O stretching modes, and li
## Abstract __trans__‐Hydrogen‐bond hyperfine splitting __via__ magnetic interaction, which is observed as __J__‐coupling in NMR experiments, was theoretically studied. __trans__‐Hydrogen‐bond hyperfine splitting should be closely related to the orbital interaction between the lone‐pair orbital of