DFT studies and AIM analysis of intramolecular N–H···O hydrogen bonds in 3-aminomethylene-2 methoxy-5,6-dimethyl-2-oxo-2,3-dihydro-2λ5-[1,2]oxaphosphinin-4-one and its derivatives

2009 ◽  
Vol 21 (1) ◽  
pp. 175-184 ◽  
Author(s):  
Magdalena Małecka
Keyword(s):  
Hydrogen Bonds ◽  
Dft Studies ◽  
Aim Analysis

Charge density study of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex

2018 ◽  
Vol 233 (9-10) ◽  
pp. 745-752
Author(s):  
Peter Herich ◽  
Lenka Kucková ◽  
Jan Moncol ◽  
Jozef Kožíšek
Keyword(s):  
Hydrogen Bonds ◽  
Copper Atom ◽  
Topological Analysis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Aim Analysis ◽  
Experimental Electron Density ◽  
Density Study ◽  
Imidazole Ligands ◽  
Oxygen Atoms

Abstract An experimental electronic structure of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex, [Cu(cln)2(im)2(EtOH)2] (cln=clonixato, im=imidazole) (1) has been obtained from single-crystal X-ray diffraction data collected at 100 K using an Incoatec IμS Ag microfocus source. Metal-ligand (ML) bonds and hydrogen bonds (HBs) have been analysed using topological analysis of the experimental electron density with the atoms in molecules (AIM) approach. The central copper atom is octahedrally coordinated by two oxygen atoms from two clonixato anions and two nitrogen atoms from two imidazole ligands in equatorial plane. In axial positions are two oxygen atoms from two ethanol molecules. AIM analysis establishes that the central copper atom is bonded more strongly to the clonixato anion that to the imidazole or ethanol molecules. AIM analysis of two intramolecular and one intermolecular hydrogen bonds permits to estimate their strength. We show that the hydrogen bonds are strong enough to protect the molecule from decomposition in solvent media and to disable the more reactive imidazole-Cu-clonixato complex from interacting with e.g. a macromolecule. The electrostatic potential of the complex shows a highly positive value on the central atom, so the complex is highly reactive in an interaction with negative ligands.

The IINS, IR and DFT studies of hydrogen bonds in 6-Furfuryl and 6-Benzylaminopurines

2006 ◽  
Vol 790 (1-3) ◽  
pp. 94-113 ◽  
Author(s):  
Krystyna Holderna-Natkaniec ◽  
Ireneusz Natkaniec ◽  
Weronika Kasperkowiak ◽  
Elzbieta Sciesinska ◽  
Jacek Sciesinski ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dft Studies

DFT studies of ONO Schiff bases, their anions and diorganotin(IV) complexes: Tautomerism, NBO and AIM analysis

2013 ◽  
Vol 1005 ◽  
pp. 53-57 ◽  
Author(s):  
Mohamad Naseh ◽  
Tahereh Sedaghat ◽  
Abbas Tarassoli ◽  
Ehsan Shakerzadeh
Keyword(s):  
Schiff Bases ◽  
Dft Studies ◽  
Aim Analysis

DFT studies of copper complexes with biphenyldiimino dithioether. Part III: AIM analysis

Polyhedron ◽  
2007 ◽  
Vol 26 (15) ◽  
pp. 4156-4160 ◽  
Author(s):  
Martin Breza ◽  
Pavel Májek
Keyword(s):  
Copper Complexes ◽  
Dft Studies ◽  
Aim Analysis

DFT studies and AIM analysis of AlN-polycycles

2012 ◽  
Vol 86 (3) ◽  
pp. 402-407 ◽  
Author(s):  
Hoda Pasdar ◽  
Reza Ghiasi ◽  
Shahram Ajoudani
Keyword(s):  
Dft Studies ◽  
Aim Analysis

Hydrogen bonds in dimers of 3-hydroxy-2-methyl-4-pyrone. AIM analysis

2009 ◽  
Vol 79 (2) ◽  
pp. 297-302 ◽  
Author(s):  
E. P. Doronina ◽  
T. N. Aksamentova ◽  
N. N. Chipanina ◽  
S. A. Mukha ◽  
S. A. Medvedeva
Keyword(s):  
Hydrogen Bonds ◽  
Aim Analysis

Optimization of signal amplification by reversible exchange for polarization of tridentate chelating bis[(2-pyridyl)alkyl]amine

The Analyst ◽  
2021 ◽  
Author(s):  
Sein Min ◽  
Heelim Chae ◽  
Hye Jin Jeong ◽  
Kiwoong Kim ◽  
Sung Keon Namgoong ◽  
...  
Keyword(s):  
Signal Amplification ◽  
Dft Studies ◽  
Aim Analysis ◽  
Alkyl Amine ◽  
Ethyl Amine

SABRE was successfully applied on bis[(2-pyridyl)alkyl]amine derivatives and it showed the highest amplification on bis[(2-pyridyl)ethyl]amine. DFT studies with AIM analysis reveal the mechanism of hyperpolarization transfer via SABRE.

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