Zakład Fizyki Wysokich Ciśnień - publikacje

Optical nonlinearity and electric conductivity origin study on sucrose crystal by using IR, Raman, INS, NMR, and EPR spectroscopies

Szostak M. M.1, Piela K.1, Hołderna-Natkaniec K.2, Natkaniec I.2,3, Bidzińska E.4
  • 1Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeze Wyspiańskiego 27, 50-370 Wrocław, Poland
  • 2Institute of Physics, Adam Mickiewicz University, Umultowska 85, 61-606, Poland
  • 3Frank Laboratory of Neutron Physics, JINR, Dubna 141980, Russian Federation
  • 4Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland
Carbohydrate Research, 395, pp.29-37, 2014
DOI:: 10.1016/j.carres.2014.05.015
Abstract: The supposed importance of hydrogen bonds toward the origin of second harmonic generation (SHG) and electric conductivity in crystalline sucrose was investigated by IR (4000-10 cm-1), INS (2000-10 cm-1, at 35 K), polarized Raman (3600-50 cm-1) spectra, and 1H NMR second moment line records in the temperature range 450-80 K. The temperature dependence of NIR (7000-5500 cm-1) polarized spectra gave information about -CH2 motions complementary to NMR results concerning -CH 2OH group rearrangements. The EPR spectra were applied to study the generation of radical ions by exposure to NIR radiation. Density functional theory quantum chemical calculations were performed to reproduce the vibrational spectra in order to complete as far as possible the assignments of bands observed by us and in the literature in sucrose crystals, and to throw more light on the possible reasons of sucrose electric conductivity and optical nonlinearity by the knowledge of theoretical values of dipole moments, polarizabilities, first order hyperpolarizabilities of sucrose molecule and clusters as well as ionization energy and electron affinity. The proton transfer in one specific hydrogen bond parallel to the helical axis b is proposed to be the most important in SHG and conductivity origin. © 2014 Elsevier Ltd. All rights reserved.
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