TY - JOUR

T1 - Raman Spectra of Molecular Crystals with Strong Hydrogen Bonds N-H⋯N in the Temperature Range of 5–300 K

AU - Galkina, Yu A.

AU - Vershinin, M. A.

AU - Kolesov, B. A.

PY - 2019/3/1

Y1 - 2019/3/1

N2 - In this work, Raman spectra are recorded for the crystals of compounds containing N-H⋯N hydrogen bonds demonstrating proton tautomerism. The spectra are obtained in the temperature range of 5–300 K. The starting temperature of proton tunneling on the bonds is determined from the temperature dependence of peak positions of translational vibrations N⋯N participating in hydrogen bonding. The beginning of proton ordering is found from the half-width temperature dependence. Both parameters of proton tautomerism correlate with the type and strength of the hydrogen bond.

AB - In this work, Raman spectra are recorded for the crystals of compounds containing N-H⋯N hydrogen bonds demonstrating proton tautomerism. The spectra are obtained in the temperature range of 5–300 K. The starting temperature of proton tunneling on the bonds is determined from the temperature dependence of peak positions of translational vibrations N⋯N participating in hydrogen bonding. The beginning of proton ordering is found from the half-width temperature dependence. Both parameters of proton tautomerism correlate with the type and strength of the hydrogen bond.

KW - proton tautomerism

KW - quantum chemical calculations

KW - Raman spectra

KW - strong hydrogen bonds

UR - http://www.scopus.com/inward/record.url?scp=85065397996&partnerID=8YFLogxK

U2 - 10.1134/S0022476619030077

DO - 10.1134/S0022476619030077

M3 - Article

AN - SCOPUS:85065397996

VL - 60

SP - 398

EP - 404

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 3

ER -