IR-spectroscopic studies of hydrogen-bonding solutions: Lineshape analysis of ethanol + hexane system Export

@article{citeulike:1724456, abstract = {IR (infrared) line shapes of OH stretching bands in hydrogen-bonding states of ethanol-hexane solutions have been examined using a theoretically rigorous Voigt function, instead of the commonly used empirical Lorentz-Gauss equation. An efficient and numerically-stable computer code with the Voigt function has been developed in order to analyze hydrogen-bonding effects in IR absorption spectra. Although the Voigt function is not an analytically-closed form, a numerical computer subroutine, with only three adjustable parameters for each IR band (or peak), provides a unique solution in a least-squares analysis of the line shapes. On the other hand, the Lorentz-Gauss equation is an analytical function with four adjustable parameters for each IR peak. However, this function makes non-linear least-squares analyses almost impossible due to the existence of strong correlations among the parameters. Example analyses, using the ethanol-hexane system, are given. The degree of hydrogen-bonding associations of ethanol and an effective IR-absorbance coefficient for hydrogen-bonded clusters have been estimated, and results are quite reasonable, compared with those in the literature.}, author = {Yokozeki, A. and Kasprzak, Daniel J. and Shiflett, Mark B.}, citeulike-article-id = {1724456}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.apenergy.2006.12.003}, citeulike-linkout-1 = {http://www.sciencedirect.com/science/article/B6V1T-4NPHMX5-5/2/104b40370bdfed0698b543b4f15dde01}, doi = {10.1016/j.apenergy.2006.12.003}, journal = {Applied Energy}, keywords = {hydrogen-bond, peak-fitting, spectroscopy}, month = {September}, number = {9}, pages = {863--873}, posted-at = {2007-10-03 16:24:18}, priority = {2}, title = {IR-spectroscopic studies of hydrogen-bonding solutions: Lineshape analysis of ethanol + hexane system}, url = {http://dx.doi.org/10.1016/j.apenergy.2006.12.003}, volume = {84}, year = {2007} }

TY - JOUR ID - citeulike:1724456 L3 - citeulike-article-id:1724456 N2 - IR (infrared) line shapes of OH stretching bands in hydrogen-bonding states of ethanol-hexane solutions have been examined using a theoretically rigorous Voigt function, instead of the commonly used empirical Lorentz-Gauss equation. An efficient and numerically-stable computer code with the Voigt function has been developed in order to analyze hydrogen-bonding effects in IR absorption spectra. Although the Voigt function is not an analytically-closed form, a numerical computer subroutine, with only three adjustable parameters for each IR band (or peak), provides a unique solution in a least-squares analysis of the line shapes. On the other hand, the Lorentz-Gauss equation is an analytical function with four adjustable parameters for each IR peak. However, this function makes non-linear least-squares analyses almost impossible due to the existence of strong correlations among the parameters. Example analyses, using the ethanol-hexane system, are given. The degree of hydrogen-bonding associations of ethanol and an effective IR-absorbance coefficient for hydrogen-bonded clusters have been estimated, and results are quite reasonable, compared with those in the literature. IS - 9 JF - Applied Energy EP - 873 TI - IR-spectroscopic studies of hydrogen-bonding solutions: Lineshape analysis of ethanol + hexane system VL - 84 SP - 863 KW - hydrogen-bond KW - peak-fitting KW - spectroscopy AU - Yokozeki, A AU - Kasprzak, Daniel AU - Shiflett, Mark PY - 2007/09// UR - http://dx.doi.org/10.1016/j.apenergy.2006.12.003 ER -