X-ray Charge Density Study of the Drug Methimazole with Z′ = 2: Differences in the Electronic Structure of the Thiourea Core due to Crystal Packing Effects

2020 ◽  
Vol 20 (3) ◽  
pp. 2074-2090
Author(s):  
Sergey A. Shteingolts ◽  
Robert R. Fayzullin
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Crystal Packing ◽  
X Ray ◽  
Crystal Packing Effects ◽  
Density Study ◽  
Packing Effects

scholarly journals Tuning the Bonding of a μ-Mesityl Ligand on Dicopper(I) through a Proton-Responsive Expanded PNNP Pincer Ligand

2019 ◽  
Author(s):  
Errikos Kounalis ◽  
Martin Lutz ◽  
Daniël Broere
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Nbo Analysis ◽  
Synthesis And Characterization ◽  
Protonation State ◽  
Pincer Ligand ◽  
Crystal Packing Effects ◽  
Packing Effects

<p>We report the synthesis and characterization of a series of cationic, neutral and anionic dicopper(I) complexes featuring a <i>µ</i>-mesityl ligand and a naphthyridine-derived PNNP expanded pincer ligand. Structural characterization showed that the protonation state of the dinucleating ligand has a pronounced effect on the bending and tilting of the <i>µ</i>-mesityl ligand. DFT calculations indicate that the varying orientations of the <i>µ</i>-mesityl ligand are inherent due to changes in electronic structure rather than crystal packing effects. NBO analysis reveals how the interactions that contribute to the 3-center 2-electron bond between the <i>µ</i>-mesityl ligand and the dicopper core change for the various degrees of observed bending and tilting. </p>

scholarly journals Tuning the Bonding of a μ-Mesityl Ligand on Dicopper(I) through a Proton-Responsive Expanded PNNP Pincer Ligand

2019 ◽  
Author(s):  
Errikos Kounalis ◽  
Martin Lutz ◽  
Daniël Broere
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Nbo Analysis ◽  
Synthesis And Characterization ◽  
Protonation State ◽  
Pincer Ligand ◽  
Crystal Packing Effects ◽  
Packing Effects

<p>We report the synthesis and characterization of a series of cationic, neutral and anionic dicopper(I) complexes featuring a <i>µ</i>-mesityl ligand and a naphthyridine-derived PNNP expanded pincer ligand. Structural characterization showed that the protonation state of the dinucleating ligand has a pronounced effect on the bending and tilting of the <i>µ</i>-mesityl ligand. DFT calculations indicate that the varying orientations of the <i>µ</i>-mesityl ligand are inherent due to changes in electronic structure rather than crystal packing effects. NBO analysis reveals how the interactions that contribute to the 3-center 2-electron bond between the <i>µ</i>-mesityl ligand and the dicopper core change for the various degrees of observed bending and tilting. </p>

X-ray charge density study of rutile (TiO2)

1982 ◽  
Vol 160 (3-4) ◽  
pp. 187-203 ◽  
Author(s):  
Walter Gonschorek
Keyword(s):  
Charge Density ◽  
Rutile Tio2 ◽  
X Ray ◽  
Density Study

X-ray charge density study of chemical bonding in skutteruditeCoSb3

2007 ◽  
Vol 76 (6) ◽  
Author(s):  
Atsuko Ohno ◽  
Satoshi Sasaki ◽  
Eiji Nishibori ◽  
Shinobu Aoyagi ◽  
Makoto Sakata ◽  
...  
Keyword(s):  
Charge Density ◽  
Chemical Bonding ◽  
X Ray ◽  
Density Study

scholarly journals Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands

2017 ◽  
Vol 46 (12) ◽  
pp. 4075-4085 ◽  
Author(s):  
Nathalie Bridonneau ◽  
Luca Rigamonti ◽  
Giordano Poneti ◽  
Dawid Pinkowicz ◽  
Alessandra Forni ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Spin States ◽  
Pyridine Ligands ◽  
Intermolecular Contacts ◽  
Crystal Packing Effects ◽  
Packing Effects

High or low spin states in iron(ii) complexes with functionalised 2,6-bis(pyrazol-1-yl)pyridine ligands are efficaciously driven by intermolecular contacts.

Sign in / Sign up

Export Citation Format

Share Document