Some useful correlations for H-bonded systems
G. А. PitsevichDepartment of Physical Optics and Applied Informatics, Belarusian State University, Minsk, Belarus;Е.N. KozlovskayaDepartment of Physical Optics and Applied Informatics, Belarusian State University, Minsk, Belarus;А. E. MalevichDepartment of Physical Optics and Applied Informatics, Belarusian State University, Minsk, Belarus;I. DoroshenkoFaculty of Physics, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine;V. S. SatsunkevichDepartment of Physical Optics and Applied Informatics, Belarusian State University, Minsk, Belarus;Lars G. M. PetterssonDepartment of Physics, AlbaNova University Center, Stockholm University, Stockholm, Sweden
2020en
ABI
Аннотация
Structure and spectral characteristics of eight compounds with hydrogen bonds of different strength were calculated at the B3LYP/cc-pVTZ level of theory. A wide range of variation of the hydrogen bond strength in the analyzed compounds allowed us to obtain correlation dependences between the structural characteristics of the hydrogen bridge, the calculated values of the frequencies of stretching vibrations of donor hydroxyl groups, the values of the force constants of hydroxyl and hydrogen bonds, and the dissociation energies of hydrogen bonds. The obtained correlations can be used to evaluate a number of characteristics in compounds with hydrogen bonds.
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