| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Charge Density Study of Naphthalene Based on X-ray Diffraction Data at Four DifferentTemperatures and Theoretical Calculations
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - The crystal electron density of naphthalene has been investigated on the basis of highly redundant X-raydiffraction data collected to high resolution at 100, 135, 170, and 205 K and from quantum chemicalcalculations. An analysis of the X-ray diffraction data showed that for the data collected below 200 K thermalmotion can be successfully deconvoluted from the diffraction data. A topological analysis of the resultingstatic crystal electron-density map revealed that the intramolecular bond critical points have characteristicsthat are very similar to those of the isolated molecule. There is excellent agreement between the bond criticalpoints corresponding to the intermolecular interactions in the experimental and theoretical crystal electrondensities. The strongest intermolecular interaction is a C−H···π interaction that causes a change in the electrondistribution of the C−H bond.
|
| article type
| |
| is part of this journal
| |
