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Title Pi-pi to full ci: cation dimers and substituent effects in noncovalent interactions
Publication Date
Date Accessioned
Degree MS
Discipline/Department Chemistry and Biochemistry
Degree Level masters
University/Publisher Georgia Tech
Abstract The following thesis focuses on two areas of chemistry, pi-pi interactions and radical cation dimers. Approximations to the exact solution to the Schrodinger equation are investigated for these types of chemical systems with a variety of theoretical methods. The first chapter provides an introduction to the various quatum mechanical methods used in this research. The second chapter focuses specifically on pi-pi interaction. In this chapter, high quality quantum mechanical methods are used to examine how substituents tune pi-pi interactions between monosubstituted benzene dimers in parallel-displaced geometries. In addition, the role of dispersion and coulombic interactions in these systems is investigated to determine the nature of the substituent effect. In the third chapter radical cation dimers are investigated. Benchmark results with full configuration interaction (FCI) and equation-of-motion coupled-cluster for ionized systems (EOM-IP-CCSD) are presented for prototypical charge transfer species. Conclusions regarding chapters 2 and 3 are presented in the final chapter. This work may form the basis for improved approaches to rational drug design, organic optical materials, and molecular electronics.
Subjects/Keywords EOM-IP; Benzene dimer; Ab initio; Pi electron theory; Dimers; Cations
Contributors Sherrill, C. David (Committee Chair); Bredas, Jean-Luc (Committee Member); Hud, Nicholas (Committee Member); Perry, Joseph (Committee Member)
Country of Publication us
Record ID handle:1853/28269
Repository gatech
Date Indexed 2018-01-11
Issued Date 2009-01-12 00:00:00
Note [degree] M.S.; [advisor] Committee Chair: Sherrill, C. David; Committee Member: Bredas, Jean-Luc; Committee Member: Hud, Nicholas; Committee Member: Perry, Joseph;

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