Texas A&M University, Department of Chemistry
Laane Research Group Spring 2011
OUR RESEARCH: Research efforts on a variety of projects concentrate on the use of fluorescence spectroscopy of jet-cooled molecules and Fourier transform infrared (FT-IR) and laser Raman spectroscopies. Computer methods for quantum mechanical calculations and on-line instrument control are also utilized and developed.
The dynamics of conformational energy changes in electronic ground and excited states are investigated by analyzing the far-infrared, mid-infrared, Raman and fluorescence data using quantum mechanical computational techniques. Such investigations on molecules, which possess large-amplitude motions such as ring inversions or internal rotations, lead to the determination of the equilibrium structures, potential energy barriers, pathways of interconversion and intramolecular forces. Recent work has focused on molecules that require two vibrational coordinates to define their conformations. For example, the conformational changes of cyclopentanes and cyclohexenes containing heteroatoms can be investigated using far-infrared and Raman spectra along with two-dimensional potential energy calculations.
A tunable Nd:YAG based OPO laser system is used to study the conformations of molecules in electronic excited states. A supersonic jet system cools the molecules so that vibrational excited states are thermally depopulated. Fluorescence excitation spectra and ultraviolet absorption spectra, such as those shown below for 1,3-benzodioxole, can be recorded and analyzed to determine the vibrational potential energy surfaces for the electronic excited states of interest. The ultraviolet absorption spectra also shown below nicely complement the fluorescence studies. Dispersed fluorescence spectra aid in the analyses of the ground states. This type of information helps to better understand molecular properties and photochemical pathways in electronic excited states.
RECENT PUBLICATIONS:
"Spectroscopic and Theoretical Study of the Intramolecular Pi-type Hydrogen Bonding and Conformations of 2-cyclohexen-1-ol." E. J. Ocola and J. Laane, J. Phys. Chem. A, accepted (Dec. 2015).
"Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s-trans- and s-gauche-1,3-Butadiene." S. V. Krasnoshchekov, N. C. Craig, P. Boopalachandran, J. Laane, and N. F. Stepanov, J. Phys. Chem. A, 119, 10706-10723 (2015).
"Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic States." H.-L. Sheu, P. Boopalachandran, S. Kim, and J. Laane, Chem. Phys., 456, 28-33 (2015).
"Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa(3.3.0)-octane." H. J. Chun, N. Meinander, J. R. Villarreal, and J. Laane, J. Phys. Chem. A, 119, 410-417 (2015).
"Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-one ethylene Ketal." H.-L. Sheu, N. Meinander, and J. Laane, J. Phys. Chem. A, 119, 1478-1485 (2015).
“Theoretical Calculations and Vibrational Potential Energy Surfaces of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, N. Meinander, and J. Laane, J. Chem. Phys., 140, 164315-(1-5) (2014).
“Vibrational Spectra, Theoretical Calculations, and Structure of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, J. M. Cooke, and J. Laane, Spectrochim. Acta, Part A, 130, 397-401 (2014).
“Theoretical Calculations, Far-Infrared Spectra and the Potential Energy Surfaces of Four Cyclic Silanes.” H.J. Chun, L. F. Colegrove, and J. Laane, Chem. Phys., 431-432, 15-19 (2014).
“Fluorescence Excitation and Ultraviolet Absorption Spectra and Theoretical Calculations for Benzocyclobutane. Vibrations and Structure of its Excited S1(π,π*) Electronic State.” H.W. Shin, E. J. Ocola, S. Kim, and J. Laane, J. Chem. Phys., 140, 034305-(1-10) (2014).
“Vapor-phase Raman spectra, theoretical calculations and the vibrational and structural properties of cis- and trans-stilbene.” T. Egawa, K. Shinashi, T. Ueda, E. J. Ocola, W.-Y. Chiang, and J. Laane, J. Phys. Chem. A, 118, 1103-1112 (2014).
“Infrared and Raman Spectra and Theoretical Calculations for Benzocyclobutane in its Electronic Ground State.” E. J. Ocola, H.W. Shin, and J. Laane, Spectrochim. Acta, Part A, 136, 58-63 (2014).
Texas A&M University
P.O. Box 30012
College Station, Texas 77842-3012
PHONE: 979-845-3352 | FAX: 979-845-4719
EMAIL: laane@chem.tamu.edu