Please use this identifier to cite or link to this item:
https://scholarbank.nus.edu.sg/handle/10635/37575
DC Field | Value | |
---|---|---|
dc.title | WEAK INTERMOLECULAR INTERACTIONS IN SIMPLE ALKANES, HALOGENS AND p ELECTRON-RICH MOLECULES | |
dc.contributor.author | CAO YE | |
dc.date.accessioned | 2013-04-30T18:01:22Z | |
dc.date.available | 2013-04-30T18:01:22Z | |
dc.date.issued | 2012-08-23 | |
dc.identifier.citation | CAO YE (2012-08-23). WEAK INTERMOLECULAR INTERACTIONS IN SIMPLE ALKANES, HALOGENS AND p ELECTRON-RICH MOLECULES. ScholarBank@NUS Repository. | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/37575 | |
dc.description.abstract | Three types of intermolecular interactions were studied in this thesis. The neutral alkane and conjugated alkene complexes are dominated by dispersion, the dihalogen-donor complexes by electrostatic interaction and charge transfer, and the interaction between p-rich ions by electrostatic interactions. This thesis revealed a source for electrostatic attraction, penetration effect. Such effect is not directional, and it will be significant when the intermolecular distance is greatly reduced by charge transfer or dispersion. In these cases, the nature of the complex should still be considered dispersion-dominated or charge-transfer-dominated. The understanding of dispersion was also improved from an additive point of view. Dispersion can be divided into orbital contributions, and such orbital contributions are helpful to understand equilibrium distance of complexes. It was also found that the charge transfer can induce electronic structure changes. Three diabatic states are important to describe the charge transfer complexes. | |
dc.language.iso | en | |
dc.subject | Intermolecular interaction, p electron-rich complexes, ab initio calculation, electrostatic interaction, dispersion | |
dc.type | Thesis | |
dc.contributor.department | CHEMISTRY | |
dc.contributor.supervisor | WONG MING WAH, RICHARD | |
dc.description.degree | Ph.D | |
dc.description.degreeconferred | DOCTOR OF PHILOSOPHY | |
dc.identifier.isiut | NOT_IN_WOS | |
Appears in Collections: | Ph.D Theses (Open) |
Show simple item record
Files in This Item:
File | Description | Size | Format | Access Settings | Version | |
---|---|---|---|---|---|---|
PhDThesis_NUSChemistry_CaoYe_2012.pdf | 4.51 MB | Adobe PDF | OPEN | None | View/Download |
Google ScholarTM
Check
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.