New look at the Badger-Bauer rule: Correlations of spectroscopic IR and NMR parameters with hydrogen bond energy and geometry. FHF complexes

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

11 Цитирования (Scopus)

Аннотация

In this work correlation dependencies between hydrogen bond energy ΔE for complexes with F–H⋯F hydrogen bond and their spectroscopic characteristics of the IR and NMR spectra are presented. We considered 26 complexes in a wide hydrogen bond energy range 0.2–47 kcal/mol. For each complex we calculated complexation energy (MP2/6-311++G(d,p)), IR spectroscopic parameters (FH stretching frequency ν FH stretching frequency in local mode approximation ν LM at MP2/6-311++G(d,p) level) and NMR parameters (chemical shift of hydrogen δ H and fluorine nuclei δ F, Nuclear Independent Chemical Shielding and spin-spin coupling constants 1J FH, 1hJ H…F, 2hJ FF at B3LYP/pcSseg-2 level). It was shown that changes of parameters upon complexation, i.e. changes of the stretching frequency in local mode approximation Δν LM, change of the proton chemical shift Δδ H and change of the absolute value of spin-spin coupling constant 1J FH could be used for estimation of corresponding hydrogen bond strength. Furthermore, we build correlation dependencies between abovementioned spectroscopic characteristics and geometric ones, such as the asymmetry of bridging proton position q 1 = 0.5·(r FH – r H…F).

Язык оригиналаанглийский
Страницы (с-по)129-136
Число страниц8
ЖурналJournal of Molecular Structure
Том1164
DOI
СостояниеОпубликовано - 15 июл 2018

Предметные области Scopus

  • Аналитическая химия
  • Спектроскопия
  • Неорганическая химия
  • Органическая химия

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