Chemistry of Radialenes: Quantum Mechanical Approach to Determining Spectroscopic and Structural Properties of [5]Radialene and the Heteroanalogs in Assembled Nanostructures Using Ab Initio and Density Functional Theories

Author

Kevin Godber

Date of Graduation

Summer 2012

Degree

Master of Science in Chemistry

Department

Chemistry and Biochemistry

Committee Chair

Shujun Su

Abstract

Radialenes constitute a relatively new class of cyclic compounds that contain an exo-skeleton of radiating double bonds from each of the carbons that creates the ring structure. Previously unexamined imino[5]radialene and [5]radialene and oxo[5]radialene were explored in this study using computational methods, ab initio and density functional theory. Results of the spectroscopic and physical characteristics of the monomer, dimer and trimer clusters reveal atypical C=O and C=C bonds lengths and 13C downfield shifts beyond 250 ppm. Ring distances were determined to be between 1.65 angstrom and 2.80 angstrom and C=O IR vibrations blue shifted to between 1750 and 2000 cm-1.

Keywords

Computational chemistry, Gaussian, Hartree-Fock, density functional theory, oxo[5]radialene, imino[5]radialene, [5]radialene

Subject Categories

Chemistry

Copyright

© Kevin Godber

Recommended Citation

Godber, Kevin, "Chemistry of Radialenes: Quantum Mechanical Approach to Determining Spectroscopic and Structural Properties of [5]Radialene and the Heteroanalogs in Assembled Nanostructures Using Ab Initio and Density Functional Theories" (2012). MSU Graduate Theses. 2754.
https://bearworks.missouristate.edu/theses/2754