𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The effect of electron donor substitution on hydrogen bonding

✍ Scribed by Leland C. Allen; Robert N. Belkin

Publisher
Elsevier Science
Year
1977
Weight
389 KB
Volume
11
Category
Article
ISSN
0378-4487

No coin nor oath required. For personal study only.

✦ Synopsis

Dimerization energies, ED, internuclear separations, R, and directionality angles have been obtained for the electron donor substituted hydrogen bonds, HO-H**+OHX, X=H, CH3, NH2, OH, and F, from ab initio -molecular orbital calculations with the 4-31G basis. The internuclear separations and directionalities vary little over the range of substituents and ED x R is proportional to the electronegativities of the substituents. The results are explained by a simple physical model originally derived for hydride electron donors. The substituted electron donors are described in terms of an atomic pseudo-potential which replaces the O-X bond. The linearity between ED x R and electron donor atom charge known to exist for NH3, 0H2, and FH can be extended to the substituted monomers and this provides a quantitative link with the O-X pseudopotential from which effective AI values are obtained.

πŸ“œ SIMILAR VOLUMES

Structures and Properties of Tris(donor)
Structures and Properties of Tris(donor)-Tris(acceptor)-Substituted Benzenes, 8!!. On the Balance of Steric, Electronic and Hydrogen Bond Effects in 1,3,5-Tris(amino)-2,4,6-Tris(acceptor)-Substituted Benzenes
✍ Jens Wolff, J. ;Gredel, Frank ;Hillenbrand, Daniela ;Irngartinger, Hermann πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 832 KB

## Abstract The conformational properties of triamino‐substituted 1,3,5‐trinitrobenzenes were studied by X‐ray crystallography, dynamic NMR spectroscopy, and semiempirical calculations. As amino substituents all possible combinations of a dialkyl‐, a monoalkylamino, and an amino group were used. Al

The effect of deuterium substitution on
The effect of deuterium substitution on hydrogen bonds in redox proteins
✍ Robert P. Sheridan; Eugene T. Knight; Leland C. Allen πŸ“‚ Article πŸ“… 1984 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 336 KB πŸ‘ 1 views

Recently,l we investigated the possibility that NH.. .Sr(Cys) and NH.. .S\* hydrogen bonds (backbone amide NH, ligand sulfur) may help raise the redox potential of iron-sulfur proteins by differentially stabilizing the reduced (Cys-S)4Fe4S; cluster. By using molecular-orbital calculations on hydroge