Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=41347406&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests
in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215
(31)P NMR chemical shift of phosphine oxides measures the total strength of multiple anticooperative H-bonds formed between the Psquare with times signO group and proton donors #MMPMID41347406
Alkhuder O; Kostin MA; Tolstoy PM
Phys Chem Chem Phys 2025[Dec]; ? (?): ? PMID41347406show ga
In this work, experimental (31)P NMR chemical shifts of triphenylphosphine oxide are used to evaluate the strength of Psquare with times signOcdots, three dots, centeredH-O hydrogen bonds. Complexes featuring either one or two H-bonds (1 : 1 and 1 : 2 complexes, respectively) formed between Ph(3)Psquare with times signO and 24 substituted phenols are investigated by low-temperature liquid-state NMR spectroscopy in CDF(3)/CDF(2)Cl solution. We demonstrate that the (31)P NMR chemical shift changes upon complexation, DeltadeltaP, correlate well with the total strength of all hydrogen bonds formed by the Psquare with times signO group. This allows one to use DeltadeltaP as a tool for estimating overall binding energies in compounds containing phosphine oxides. Additionally, using DFT calculations with implicit (PCM) and explicit (2-3 solvent molecules) solvation models we reached a semi-quantitative agreement between calculated and experimental DeltadeltaP values. The anticooperativity effects in 1 : 2 complexes were estimated to be ca. 15-20% both in experiment and calculations.
Phys+Chem+Chem+Phys 2025 ; ? (?): ?
