New Synthetic Route, X-ray Structure, and Molecular Orbital Analysis fortrans,trans- Dichlorobis(triphenylphosphine)(phenyl)- rhodium(III). Do Agostic Rh···H(PPh3), Hydrogen-Bond (Rh)Cl···H(PPh3), or Steric Intramolecular Interactions Prevail?

1999 ◽  
Vol 38 (16) ◽  
pp. 3751-3754 ◽  
Author(s):  
Renzo Cini ◽  
Alessandro Cavaglioni
Keyword(s):  
Hydrogen Bond ◽  
Molecular Orbital ◽  
Intramolecular Interactions ◽  
Synthetic Route ◽  
X Ray ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Effect of the intramolecular hydrogen bond in the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study

2020 ◽  
Vol 16 ◽  
Author(s):  
Reihaneh Heidarian ◽  
Mansoureh Zahedi-Tabrizi
Keyword(s):  
Hydrogen Bond ◽  
Plasmodium Falciparum ◽  
Molecular Orbital ◽  
Intramolecular Hydrogen Bond ◽  
Active Metabolite ◽  
Chemical Hardness ◽  
Dihydroorotate Dehydrogenase ◽  
Molecular Orbital Analysis ◽  
Intramolecular Hydrogen ◽  
Orbital Analysis

: Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five analogs of TFM (ATFM) has been analyzed employing density functional theory (DFT) using B3LYP/6-311++G (d, p) level and molecular orbital analysis in the gas phase and water solution. A detailed electronic structure study has been performed using the quantum theory of atoms in molecules (QTAIM) and the hydrogen bond energies (EHB) of stable conformer obtained in the range of 76-97 kJ/mol, as a medium hydrogen bond. The effect of substitution on the IHB nature has been studied by natural bond orbital analysis (NBO). 1H NMR calculations show an upward trend in the proton chemical shift of the enolic proton in the chelated ring (14.5 to 15.7ppm) by increasing the IHB strength. All the calculations confirmed the strongest IHB in 5-F-ATFM and the weakest IHB in 2-F-ATFM. Molecular orbital analysis, including the HOMO-LUMO gap and chemical hardness, was performed to compare the reactivity of inhibitors. Finally, molecular docking analysis was carried out to identify the potency of inhibition of these compounds against PfDHODH enzyme.

Synthesis, Characterization, and Molecular Orbital Analysis of [Et4N]2[(OC)5MoAsMo3(CO)9(.mu.3-OR)3Mo(CO)3] (R = Me, Et). X-ray Structure of [Et4N]2[(OC)5MoAsMo3(CO)9(.mu.3-OMe)3Mo(CO)3].cntdot.0.6thf

1995 ◽  
Vol 34 (22) ◽  
pp. 5455-5460 ◽  
Author(s):  
Jaap W. van Hal ◽  
Kenton H. Whitmire ◽  
Bachir Zouchoune ◽  
Jean-Francois Halet ◽  
Jean-Yves Saillard
Keyword(s):  
Molecular Orbital ◽  
X Ray ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

scholarly journals Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis

2016 ◽  
Vol 7 (4) ◽  
pp. 435-439 ◽  
Author(s):  
Uno Tagami ◽  
Kazutoshi Takahashi ◽  
Shunsuke Igarashi ◽  
Chieko Ejima ◽  
Tomomi Yoshida ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Interaction Analysis ◽  
X Ray ◽  
Fragment Molecular Orbital ◽  
X Ray Crystallography ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Electronic Effects of Adducts on C60: A Molecular Orbital Analysis

1992 ◽  
Vol 247 ◽  
Author(s):  
Y. C. Fann ◽  
D. Singh ◽  
S. A. Jansen
Keyword(s):  
Molecular Orbital ◽  
Alkali Metals ◽  
Theoretical Work ◽  
Electronic Effects ◽  
Cage Structure ◽  
Carbon Cage ◽  
X Ray ◽  
Potential Applications ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

ABSTRACTBuckmisterfullerene, C60, has attracted great interest because of its carbon-cage structure and potential applications in the field of superconductivity when doped with alkali metals. The icosahedral framework of C60 has been confirmed by X-ray analysis of an osmylated C60, called ‘Bunnyball’. Little theoretical work has been done to understand the electronic mechanism of C60 and substituted C60. This work has focused on electronic properties of C60 and the bunnyball with hypothetical analogs metal substitutions to understand the electronic effects of adducts on the bunnyball. In this analysis, the osmylated C60and hypothetical analogs were studied by extended Hückel methods. Molecular orbital(MO) interaction diagrams constructed from Density of States (DOS) analysis of the bunnyballs are presented. The results suggest electronic effects induced by substitution /adduct strongly affect electronic population in the C60 unit.

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