13 Overview of Application of NIR Spectroscopy to Physical …
329
29. M.A. Czarnecki, K. Orzechowski, Effect of temperature and concentration on self-association
of octan-3-ol studied by vibrational spectroscopy and dielectric measurements. J. Phys. Chem.
A 107, 1119–1126 (2003)
30. K. Orzechowski, M.A. Czarnecki, Association of 1-hexanol in mixtures with n-hexane:
dielectric, near-infrared and DFT studies. J. Mol. Liq. 279, 540–547 (2019)
31. Y. Morisawa, A. Suga, Effects of intermolecular interactions on absorption intensities of the
fundamental, and the first, second and the third overtones of OH stretching vibrations of
methanol and t-butanol d 9 in n-hexane studied by visible/near-infrared/infrared spectroscopy.
Spectrochim. Acta A 197, 121–125 (2018)
32. Q. Dong, C. Yu, L. Li, L. Nie, D. Li, H. Zang, Near-infrared study of molecular interaction in
ethanol-water mixtures. Spectrochim. Acta A 222, 1–8 (2019)
33. Y. Futami, Y. Ozaki, Y. Hamada, M.J. Wójcik, Y. Ozaki, Solvent dependence of absorption
intensities and wavenumbers of the fundamental and first overtone of NH stretching vibration
of pyrrole studied by near-infrared/infrared spectroscopy and DFT calculations. J. Phys. Chem.
A 115, 1194–1198 (2011)
34. Y. Futami, Y. Morisawa, Y. Ozaki, Y. Hamada, M.J. Wójcik, Y. Ozaki, The dielectric constant
dependence of absorption intensities and wavenumbers of the fundamental and overtone transitions of stretching vibration of the hydrogen fluoride studied by quantum chemistry calculations.
J. Mol. Struct. 1018, 102–106 (2012)
35. O. Golonzka, A. Tokmakoff, Polarization-selective third-order spectroscopy of coupled
vibronic states. J. Chem. Phys. 115, 297–309 (2001)
36. Be´ c, K.B., Grabska, J., Kirchler, C.G., Huck, C.W. NIR spectra simulation of thymol for
better understanding of the spectra forming factors, phase and concentration effects and PLS
regression features. J. Mol. Liq. 2018, 268, 895–902
37. M.J. Schuler, T.S. Hofer, C.W. Huck, Assessing the predictability of anharmonic vibrational
modes at the example of hydroxyl groups – ad hoc construction of localised modes and the
influence of structural solute–solvent motifs. Phys. Chem. Chem. Phys. 19, 11990–12001
(2017)
38. K.B. Be´ c, M.J. Wójcik, T. Nakajima, Quantum chemical calculations of basic molecules:
alcohols and carboxylic acids. NIR News 27(8), 15–21 (2016)
39. K.B. Be´ c, Y. Futami, M.J. Wójcik, Y. Ozaki, A spectroscopic and theoretical study in the
near-infrared region of low concentration aliphatic alcohols. Phys. Chem. Chem. Phys. 18,
13666–13682 (2016)
40. O.M.D. Lutz, C.B. Messner, T.S. Hofer, L.R. Canaval, G.K. Bonn, C.W. Huck, Computational
vibrational spectroscopy of glycine in aqueous solution—Fundamental considerations towards
feasible methodologies. Chem. Phys. 435, 21–28 (2014)
41. Y. Toyama, K. Murakami, N. Yoshimura, M. Takayanagi, Even-odd alternation of near-infrared
spectra of alkane-αω-diols in their solid states. Spectrochim. Acta A 197, 148–152 (2018)
42. L. Liu, Y. Cheng, X. Sun, F. Pi, Numerical modeling of polymorphic transformation of oleic
acid via near-infrared spectroscopy and factor analysis. Spectrochim. Acta A 197, 153–158
(2018)
43. Grabska, J., Ishigaki, M., Be´ c, K.B., Wójcik, M.J., Ozaki, Y. Structure and near-infrared spectra
of saturated and unsaturated carboxylic acids. An insight from anharmonic DFT calculations.
J. Phys. Chem. A 2017, 121, 3437–3451
44. Grabska, J., Czarnecki, M.A., Be´ c, K.B., Ozaki, Y. Spectroscopic and quantum mechanical
calculation study of the efect of isotopic substitution on NIR spectra of methanol. J. Phys.
Chem. A 2017, 121, 7925–7936
45. Be´ c, K.B., Grabska, J., Huck, C.W., Czarnecki, M.A. Spectra–structure correlations in
isotopomers of ethanol (CX 3 CX 2 OX; X = H, D): combined near-infrared and anharmonic
computational study. Molecules 2019, 24, 2189
46. Grabska, J., Be´ c, K.B., Ozaki, Y., Huck, C.W. Temperature drift of conformational equilibria
of butyl alcohols studied by near-infrared spectroscopy and fully anharmonic DFT. J. Phys.
Chem. A 2017, 121, 1950–1961
329
29. M.A. Czarnecki, K. Orzechowski, Effect of temperature and concentration on self-association
of octan-3-ol studied by vibrational spectroscopy and dielectric measurements. J. Phys. Chem.
A 107, 1119–1126 (2003)
30. K. Orzechowski, M.A. Czarnecki, Association of 1-hexanol in mixtures with n-hexane:
dielectric, near-infrared and DFT studies. J. Mol. Liq. 279, 540–547 (2019)
31. Y. Morisawa, A. Suga, Effects of intermolecular interactions on absorption intensities of the
fundamental, and the first, second and the third overtones of OH stretching vibrations of
methanol and t-butanol d 9 in n-hexane studied by visible/near-infrared/infrared spectroscopy.
Spectrochim. Acta A 197, 121–125 (2018)
32. Q. Dong, C. Yu, L. Li, L. Nie, D. Li, H. Zang, Near-infrared study of molecular interaction in
ethanol-water mixtures. Spectrochim. Acta A 222, 1–8 (2019)
33. Y. Futami, Y. Ozaki, Y. Hamada, M.J. Wójcik, Y. Ozaki, Solvent dependence of absorption
intensities and wavenumbers of the fundamental and first overtone of NH stretching vibration
of pyrrole studied by near-infrared/infrared spectroscopy and DFT calculations. J. Phys. Chem.
A 115, 1194–1198 (2011)
34. Y. Futami, Y. Morisawa, Y. Ozaki, Y. Hamada, M.J. Wójcik, Y. Ozaki, The dielectric constant
dependence of absorption intensities and wavenumbers of the fundamental and overtone transitions of stretching vibration of the hydrogen fluoride studied by quantum chemistry calculations.
J. Mol. Struct. 1018, 102–106 (2012)
35. O. Golonzka, A. Tokmakoff, Polarization-selective third-order spectroscopy of coupled
vibronic states. J. Chem. Phys. 115, 297–309 (2001)
36. Be´ c, K.B., Grabska, J., Kirchler, C.G., Huck, C.W. NIR spectra simulation of thymol for
better understanding of the spectra forming factors, phase and concentration effects and PLS
regression features. J. Mol. Liq. 2018, 268, 895–902
37. M.J. Schuler, T.S. Hofer, C.W. Huck, Assessing the predictability of anharmonic vibrational
modes at the example of hydroxyl groups – ad hoc construction of localised modes and the
influence of structural solute–solvent motifs. Phys. Chem. Chem. Phys. 19, 11990–12001
(2017)
38. K.B. Be´ c, M.J. Wójcik, T. Nakajima, Quantum chemical calculations of basic molecules:
alcohols and carboxylic acids. NIR News 27(8), 15–21 (2016)
39. K.B. Be´ c, Y. Futami, M.J. Wójcik, Y. Ozaki, A spectroscopic and theoretical study in the
near-infrared region of low concentration aliphatic alcohols. Phys. Chem. Chem. Phys. 18,
13666–13682 (2016)
40. O.M.D. Lutz, C.B. Messner, T.S. Hofer, L.R. Canaval, G.K. Bonn, C.W. Huck, Computational
vibrational spectroscopy of glycine in aqueous solution—Fundamental considerations towards
feasible methodologies. Chem. Phys. 435, 21–28 (2014)
41. Y. Toyama, K. Murakami, N. Yoshimura, M. Takayanagi, Even-odd alternation of near-infrared
spectra of alkane-αω-diols in their solid states. Spectrochim. Acta A 197, 148–152 (2018)
42. L. Liu, Y. Cheng, X. Sun, F. Pi, Numerical modeling of polymorphic transformation of oleic
acid via near-infrared spectroscopy and factor analysis. Spectrochim. Acta A 197, 153–158
(2018)
43. Grabska, J., Ishigaki, M., Be´ c, K.B., Wójcik, M.J., Ozaki, Y. Structure and near-infrared spectra
of saturated and unsaturated carboxylic acids. An insight from anharmonic DFT calculations.
J. Phys. Chem. A 2017, 121, 3437–3451
44. Grabska, J., Czarnecki, M.A., Be´ c, K.B., Ozaki, Y. Spectroscopic and quantum mechanical
calculation study of the efect of isotopic substitution on NIR spectra of methanol. J. Phys.
Chem. A 2017, 121, 7925–7936
45. Be´ c, K.B., Grabska, J., Huck, C.W., Czarnecki, M.A. Spectra–structure correlations in
isotopomers of ethanol (CX 3 CX 2 OX; X = H, D): combined near-infrared and anharmonic
computational study. Molecules 2019, 24, 2189
46. Grabska, J., Be´ c, K.B., Ozaki, Y., Huck, C.W. Temperature drift of conformational equilibria
of butyl alcohols studied by near-infrared spectroscopy and fully anharmonic DFT. J. Phys.
Chem. A 2017, 121, 1950–1961