Nature of forces responsible for stacking interactions

Simple item page
dc.contributor.authorChhikara, Aditya
dc.contributor.supervisorWetmore, Stacey D.
dc.date.accessioned2013-01-17T18:56:32Z
dc.date.available2013-01-17T18:56:32Z
dc.date.issued2010
dc.degree.levelMasters
dc.descriptionxii, 166 leaves : ill. ; 29 cmen_US
dc.description.abstractStacking interactions, also known as π-π or face-to-face interactions, occur between molecules whose π bonds are in parallel planes. They are used to design self-assembling structures in nanotechnology, influence organic reactions and are ubiquitous in nature. The stacking interactions of substituted benzene heterodimers and substituted benzene-natural nucleobase heterodimers are examined. Both electron-donating and withdrawing groups are studied by varying their type, number and location around the benzene ring. The studies are done by carrying out systematic scans of the potential energy surface at the MP2/6-31G*(0.25) level of theory. Charge transfer interactions and extent of charge separation in the monomer are found to be dominant when the difference in ESP between the monomers is large and small, respectively. Dipole-dipole interactions are also found to affect stacking interactions. The results from MP2/6-31G*(0.25) are checked against those at the CCSD(T)/CBS limit for select cases and are found to be within 81- 110%.en_US
dc.identifier.urihttps://hdl.handle.net/10133/3234
dc.language.isoen_USen_US
dc.publisherLethbridge, Alta. : University of Lethbridge, Dept. of Chemistry and Biochemistry, 2010en_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.relation.ispartofseriesThesis (University of Lethbridge. Faculty of Arts and Science)en_US
dc.subjectPhysical organic chemistryen_US
dc.subjectBenzeneen_US
dc.subjectDimersen_US
dc.subjectMolecule-molecule collisionsen_US
dc.subjectChemical kineticsen_US
dc.subjectDissertations, Academicen_US
dc.titleNature of forces responsible for stacking interactionsen_US
dc.typeThesisen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
CHHIKARA_ADITYA_MSC_2012.pdf
Size:
4.92 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.63 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Arts and Science, Faculty of
University of Lethbridge Theses