Ability of the Spectroscopic Properties of the P═Se Bond of a Base to Assess Noncovalent Bond Strength

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: 129(2), P. 545 - 554

Published: Jan. 8, 2025

The viability of the P═Se bond to serve as a monitor strength noncovalent was tested in context (CH3)3PSe molecule. Density functional theory (DFT) computations paired this base with collection Lewis acids that spanned hydrogen, halogen, chalcogen, pnicogen, and tetrel bonding interactions covered wide range strengths. A very strong linear correlation observed between interaction energy nuclear magnetic resonance (NMR) 1J(PSe) coupling constant, which could an accurate indicator strength. Also correlating well is stretch caused by complexation red shift its stretching frequency. Moderate correlations arise chemical shifts P Se nuclei. σ-hole depth on acid poorly correlated energetics, same true for full electrostatic contribution energy. Of various components, it polarization correlates most closely

Language: Английский

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Testing the reality of F··F halogen bonds

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 860, P. 141822 - 141822

Published: Dec. 12, 2024

Language: Английский

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