scholarly journals Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

Crystals ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 31 ◽  
Author(s):  
Jing Wang ◽  
Jiande Gu ◽  
Md. Hossain ◽  
Jerzy Leszczynski
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Studies

Solid State15N NMR and Theoretical Studies of Primary and Secondary Geometric H/D Isotope Effects on Low-Barrier NHN−Hydrogen Bonds

1998 ◽  
Vol 120 (12) ◽  
pp. 2939-2950 ◽  
Author(s):  
Hans Benedict ◽  
Hans-Heinrich Limbach ◽  
Martin Wehlan ◽  
Wolf-Peter Fehlhammer ◽  
Nicolai S. Golubev ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Isotope Effects ◽  
Theoretical Studies

Evaluation of N—H...S and N—H...π interactions inO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies

2018 ◽  
Vol 74 (7) ◽  
pp. 847-855 ◽  
Author(s):  
Elham Torabi Farkhani ◽  
Mehrdad Pourayoubi ◽  
Mohammad Izadyar ◽  
Pavel V. Andreev ◽  
Ekaterina S. Shchegravina
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Theoretical Studies ◽  
Functional Theory ◽  
X Ray

In the crystal structure ofO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate, C13H22NO2PS, two symmetrically independent thiophosphoramide molecules are linked through N—H...S and N—H...π hydrogen bonds to form a noncentrosymmetric dimer, withZ′ = 2. The strengths of the hydrogen bonds were evaluated using density functional theory (DFT) at the M06-2X level within the 6-311++G(d,p) basis set, and by considering the quantum theory of atoms in molecules (QTAIM). It was found that the N—H...S hydrogen bond is slightly stronger than the N—H...π hydrogen bond. This is reflected in differences between the calculated N—H stretching frequencies of the isolated molecules and the frequencies of the same N—H units involved in the different hydrogen bonds of the hydrogen-bonded dimer. For these hydrogen bonds, the corresponding charge transfers,i.e.lp (or π)→σ*, were studied, according to the second-order perturbation theory in natural bond orbital (NBO) methodology. Hirshfeld surface analysis was applied for a detailed investigation of all the contacts participating in the crystal packing.

Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters

2008 ◽  
Vol 108 (15) ◽  
pp. 2881-2887 ◽  
Author(s):  
Y. Kitagawa ◽  
M. Shoji ◽  
T. Saito ◽  
Y. Nakanishi ◽  
K. Koizumi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Studies

Three centered hydrogen bonds of the type CO⋯H(N)⋯X–C in diphenyloxamide derivatives involving halogens and a rotating CF3 group: NMR, QTAIM, NCI and NBO studies

2015 ◽  
Vol 17 (11) ◽  
pp. 7528-7536 ◽  
Author(s):  
A. Lakshmipriya ◽  
Sachin Rama Chaudhari ◽  
Abhishek Shahi ◽  
E. Arunan ◽  
N. Suryaprakash
Keyword(s):  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Theoretical Studies ◽  
Type C ◽  
Organic Fluorine

The existence of three centered CO⋯H(N)⋯X–C hydrogen bonds (H-bonds) involving organic fluorine and other halogens in diphenyloxamide derivatives has been explored by NMR spectroscopy and quantum theoretical studies.

Theoretical Studies on the Effect of N-Substitution on the Hydrogen Bonds of Metal Ion/Water/Amide Complexes

1984 ◽  
Vol 39 (7) ◽  
pp. 686-691
Author(s):  
Kritsana P. Sagarik ◽  
Bernd M. Rode
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Metal Ions ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Basis Set ◽  
Theoretical Studies ◽  
Backbone Atoms ◽  
Atomic Populations

The effect of N-substitution on the hydrogen bonds of metal ion/water/amide complexes is studied on Li+/N-methylformamide-water as an example. Using the energies and Mulliken atomic populations derived from ab initio calculations with minimal GLO basis set, the Li+/Nmethyl formamide-water and Li+/formamide-water complexes are compared. The transference of the effect of metal ions along the molecular structure seems to have a profound relationship to the bond polarizabilities of the backbone atoms. This can be discussed qualitatively in terms of changes in the Mulliken atomic publications.

Sign in / Sign up

Export Citation Format

Share Document