Concerning lone-pair stereospecificity of intramolecular OH hydrogen bonds to oxygen and sulfur in solution
نویسندگان
چکیده
منابع مشابه
Competing Intramolecular vs. Intermolecular Hydrogen Bonds in Solution
A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...
متن کاملDFT and AIM studies of intramolecular hydrogen bonds in dicoumarols
Density functional calculations with Becke’s three parameter hybrid method using the correlation functional of Lee, Yang and Parr (B3LYP) were carried out for 3,30-benzylidenebis(4-hydroxycoumarin) (phenyldicoumarol, PhDC), 3,30-methylenebis(4-hydroxycoumarin) (dicoumarol, DC) and the parent compound, 4-hydroxycoumarin (4-HC). Different basis sets were tested in the course of the calculations: ...
متن کاملSymmetry of hydrogen bonds in solution*
A classic question regarding hydrogen bonds (H-bonds) concerns their symmetry. Is the hydrogen centered or is it closer to one donor and jumping between them? These possibilities correspond to singleand double-well potentials, respectively. The NMR method of isotopic perturbation can answer this question. It is illustrated with 3-hydroxy-2-phenylpropenal and then applied to dicarboxylate monoan...
متن کاملNMR and IR Investigations of Strong Intramolecular Hydrogen Bonds.
For the purpose of this review, strong hydrogen bonds have been defined on the basis of experimental data, such as OH stretching wavenumbers, νOH, and OH chemical shifts, δOH (in the latter case, after correction for ring current effects). Limits for O-H···Y systems are taken as 2800 > νOH > 1800 cm-1, and 19 ppm > δOH > 15 ppm. Recent results as well as an account of theoretical advances are p...
متن کاملInfrared spectroscopic study of C7 intramolecular hydrogen bonds in peptides.
The ir-spectra in the N-H stretching region of Piv-Pro-NHMe and Boc-Pro-NHMe have been studied in carbon tetrachloride and chloroform solutions over a wide range of concentrations. Based on the concentration dependence of the N-H stretching bands, i t has been shown that the characteristic N-H stretching band due to the C7 intramolecular hydrogen bond is around 3335 cm-'. Intermolecular hydroge...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1987
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v87-153