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Computational Estimation of the pKas of Purines.pdf (2.18 MB)
ETD Abstract Container
Abstract Header
Computational Estimation of the pKa's of Purines and Related Compounds
Author Info
Geremia, Kara L.
ORCID® Identifier
http://orcid.org/0000-0002-7202-033X
Permalink:
http://rave.ohiolink.edu/etdc/view?acc_num=wright1449754930
Abstract Details
Year and Degree
2015, Master of Science (MS), Wright State University, Chemistry.
Abstract
The acid dissociation value pKa of a compound provides important information regarding the neutral and ionic forms of the compound present under different conditions. However, for many compounds experimental pKa values are not available, and for others the measured values are sometimes uncertain. Consequently, having a computational means for estimating pKa values can be of benefit for biochemical, pharmaceutical, polymer, and many other studies. Purines form a key group of bioactive compounds whose acid/base activities are of considerable interest. The purine class includes such diverse compounds as the nucleic acid bases adenine and guanine, the gout-related compound uric acid, the stimulant caffeine, and the leukemia drug 6-mercaptopurine. We have developed a computational method for estimating purine pKas using a quantitative structure property relationship (QSAR) approach. A group of 31 purines and related compounds was first assembled and then examined using the semi-empirical quantum chemical method RM1. This was followed by an ab initio analysis based on density functional theory at the B3LYP/ 6-31+G** level.
Committee
Paul Seybold, Ph.D. (Advisor)
Eric Fossum, Ph.D. (Advisor)
Kenneth Turnbull, Ph.D. (Committee Member)
Rachel Aga, Ph.D. (Committee Member)
Pages
101 p.
Subject Headings
Chemistry
;
Organic Chemistry
;
Physical Chemistry
Keywords
chemistry
;
physical chemistry
;
organic chemistry
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Citations
Geremia, K. L. (2015).
Computational Estimation of the pKa's of Purines and Related Compounds
[Master's thesis, Wright State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=wright1449754930
APA Style (7th edition)
Geremia, Kara.
Computational Estimation of the pKa's of Purines and Related Compounds.
2015. Wright State University, Master's thesis.
OhioLINK Electronic Theses and Dissertations Center
, http://rave.ohiolink.edu/etdc/view?acc_num=wright1449754930.
MLA Style (8th edition)
Geremia, Kara. "Computational Estimation of the pKa's of Purines and Related Compounds." Master's thesis, Wright State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=wright1449754930
Chicago Manual of Style (17th edition)
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Document number:
wright1449754930
Download Count:
1,546
Copyright Info
© 2015, all rights reserved.
This open access ETD is published by Wright State University and OhioLINK.