dc.contributor.advisor |
Matta, Cherif F. |
|
dc.creator |
Sumar, Ismat |
|
dc.date.accessioned |
2016-12-07T14:59:05Z |
|
dc.date.available |
2016-12-07T14:59:05Z |
|
dc.date.issued |
2016 |
|
dc.identifier.other |
QD461 S86 2016 |
|
dc.identifier.uri |
http://library2.smu.ca/handle/01/26708 |
|
dc.description |
ix, 123 leaves : col. ill. ; 29 cm |
|
dc.description |
Includes abstract and appendices. |
|
dc.description |
Includes bibliographical references. |
|
dc.description.abstract |
A matrix is constructed where the vertices (atoms) are connected by edges (bonds) resulting in a square matrix that is symmetrical. The localization index (unshared electrons) occupies the long diagonal where the delocalization index (shared electrons between two di erent atoms divided by 2) represent the o -diagonal elements. Such a matrix is called a localization-delocalization matrix or LDM. These matrices have shown promise as a novel Quantitative Structure Activity Relationship (QSAR) method via the Frobenius Distance, a method to compare matrices of similar sizes that returns a Euclidean distance. Some notable results that will be expanded upon are that for a series of 14 para-substituted benzoic acids for pKa prediction (r2 = 0.986), and a series of 13 polycyclic benzenoid hydrocarbons (PBH) separated by inner and outer rings (r2= 0.97). A program (AIMLDM) was developed in Python 3.4.1 to construct these matrices and perform the required calculations. |
en_CA |
dc.description.provenance |
Submitted by Greg Hilliard (greg.hilliard@smu.ca) on 2016-12-07T14:59:05Z
No. of bitstreams: 1
Sumar_Ismat_MASTERS_2016.pdf: 11285905 bytes, checksum: 1bf07ba4a9351ecd350d2dcd4721cbe5 (MD5) |
en |
dc.description.provenance |
Made available in DSpace on 2016-12-07T14:59:05Z (GMT). No. of bitstreams: 1
Sumar_Ismat_MASTERS_2016.pdf: 11285905 bytes, checksum: 1bf07ba4a9351ecd350d2dcd4721cbe5 (MD5)
Previous issue date: 2016-09-12 |
en |
dc.language.iso |
en |
en_CA |
dc.publisher |
Halifax, N.S. : Saint Mary's University |
|
dc.subject.lcc |
QD461 |
|
dc.subject.lcsh |
Molecular structure |
|
dc.subject.lcsh |
Quantum chemistry |
|
dc.subject.lcsh |
Matrices |
|
dc.subject.lcsh |
Electrons |
|
dc.title |
Chemical applications of electron localization-delocalization matrices (LDMs) with an emphasis on predicting molecular properties |
en_CA |
dc.type |
Text |
en_CA |
thesis.degree.name |
Master of Science in Applied Science |
|
thesis.degree.level |
Masters |
|
thesis.degree.discipline |
Chemistry |
|
thesis.degree.grantor |
Saint Mary's University (Halifax, N.S.) |
|