2006 Ohio Student Research Forum
Abstract
A High-Resolution
Microwave Study and Structure Determination of 2-Hexanol
Roberto Chavez
Kent State University
Department of Biochemistry
Mentor(s):Dr. Michael Tubergen
This summer I will
be investigating the conformational structure of 2-hexanol and its
complexes using microwave spectroscopy. Assignment
of 24 transitions to a single conformational isomer of 2-hexanol has
already been completed. This summer we used the programs RRFIT, ZFAP,
and MWDOP to assign full rotational spectrum. A similar investigation
of 2-butanol detected three conformational isomers1-3, and
2-pentanol was found to have one conformational isomer4. 1-Pentene,
1-hexene,
and 1-octene are molecules similar in structure to that of hexanol,
all possessing an alkyl chain. The study of the alkenes detected 4
out of 5 conformers for pentene5, 7 of 13 conformers for hexane6, and
15 conformers observed and assigned for octene7. Our research this
summer is focused on understanding why we see so few conformations
in the long-chain alcohols but many more conformations in the long
chain alkenes. We will attempt to use the previous work to aid in the
ab intio modeling of the structure of 2-hexanol. For the preliminary
ab intio calculations we used Gaussian 98 on an R10000 workstation
with 3-21G basis set. From this point we would like to employ ab intio
calculations at a higher theoretical level using either 6-31G or 6-31+G(d,p)
basis set. From these calculations it will be possible to investigate
potential energy surfaces and model stable conformers of 2-hexanol.
References and Notes
(1) King, Adrian K.; Howard, Brian J. J. Mol. Spectrosc. 2001, 205,
38
(2) King, Adrian K.; Howard, Brian J. Chem. Phys. Lett. 2001, 348,
343
(3) King, Adrian K.; Howard, Brian J. J. Mol. Spectrosc. 2002, 214,
97
(4) Hwang, I.; Tubergen, M. Private Communication 2005
(5) Fraser, G.T.; Xu L.H.; Suenram, R.D.; Lugez, C.L. J. Chem. Phys.
2000, 112, 14
(6) Fraser, G.T.; Suenram, R.D.; Lugez, C.L. J. Phys. Chem. A 2000,
104, 1141
(7) Fraser, G.T.; Suenram, R.D.; Lugez, C.L. J. Phys. Chem. A 2001,
105, 9859
