New insight into the reaction mechanism of carbon disulfide hydrolysis and the impact of H2S with density functional modeling

2019 ◽  
Vol 43 (5) ◽  
pp. 2347-2352 ◽  
Author(s):  
Xin Song ◽  
Chi Wang ◽  
Khaled A. M. Gasem ◽  
Kai Li ◽  
Xin Sun ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Carbon Disulfide ◽  
Density Functional ◽  
Functional Modeling ◽  
One Step ◽  
The Stability ◽  
The Impact ◽  
Insight Into

One-step hydrolysis can easily take place without a catalyst. H2S is beneficial in maintaining the stability of the intermediates.

scholarly journals One Step Closer to Clinical Translation: Enhanced Tumor Targeting of [99mTc]Tc-DB4 and [111In]In-SG4 in Mice Treated with Entresto

Pharmaceutics ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 1145
Author(s):  
Panagiotis Kanellopoulos ◽  
Aikaterini Kaloudi ◽  
Maritina Rouchota ◽  
George Loudos ◽  
Marion de Jong ◽  
...  
Keyword(s):  
Tumor Targeting ◽  
Metabolic Stability ◽  
Clinical Translation ◽  
Tumor Uptake ◽  
Gastrin Releasing Peptide ◽  
Cognate Receptor ◽  
One Step ◽  
The Stability ◽  
The Impact

Background: Peptide radioligands may serve as radionuclide carriers to tumor sites overexpressing their cognate receptor for diagnostic or therapeutic purposes. Treatment of mice with the neprilysin (NEP)-inhibitor phosphoramidon was previously shown to improve the metabolic stability and tumor uptake of biodegradable radiopeptides. Aiming to clinical translation of this methodology, we herein investigated the impact of the approved pill Entresto, releasing the potent NEP-inhibitor LBQ657 in vivo, on the stability and tumor uptake of two radiopeptides. Methods: The metabolic stability of [99mTc]Tc-DB4 (DB4, N4-Pro-Gln-Arg-Tyr-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Nle-NH2) and [111In]In-SG4 (SG4, DOTA-DGlu-Ala-Tyr-Gly-Trp-Nle-Asp-Phe-NH2) was tested in LBQ657/Entresto-treated mice vs. untreated controls. The uptake in gastrin-releasing peptide receptor (GRPR)-, or cholecystokinin subtype 2 receptor (CCK2R)-positive tumors respectively, was compared between LBQ657/Entresto-treated mice and untreated controls. Results: LBQ657/Entresto treatment induced marked stabilization of [99mTc] Tc-DB4 and [111In]In-SG4 in peripheral mice blood, resulting in equally enhanced tumor uptake at 4 h post-injection. Accordingly, the [99mTc]Tc-DB4 uptake of 7.13 ± 1.76%IA/g in PC-3 tumors increased to 16.17 ± 0.71/17.50 ± 3.70%IA/g (LBQ657/Entresto) and the [111In]In-SG4 uptake of 3.07 ± 0.87%IA/g in A431-CCK2R(+) tumors to 8.11 ± 1.45/9.61 ± 1.70%IA/g. Findings were visualized by SPECT/CT. Conclusions: This study has shown the efficacy of Entresto to notably improve the profile of [99mTc]Tc-DB4 and [111In]In-SG4 in mice, paving the way for clinical translation of this approach.

Comparative theoretical studies of dinitromethyl- or trinitromethyl-modified derivatives of CL-20

2013 ◽  
Vol 91 (12) ◽  
pp. 1243-1251 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
Initial Step ◽  
Impact Sensitivity ◽  
Detonation Properties ◽  
Energetic Properties ◽  
The Stability ◽  
The Impact ◽  
Trinitromethyl Group

The heats of formation (HOFs), energetic properties, strain energies, thermal stability, and impact sensitivity for a series of trinitromethyl- or dinitromethyl-modified CL-20 derivatives were studied by using density functional theory. It is found that the trinitromethyl group is an effective structural unit for improving the gas-phase HOFs and energetic properties of the derivatives. However, incorporating the dinitromethyl group into the parent compound is not favorable for increasing its HOFs and detonation properties. The effects of the dinitromethyl or trinitromethyl groups on the stability of the parent compound are discussed. The studies on strain energies show that the introduction of the trinitromethyl group intensifies the strain of the cage skeleton for the title compounds, whereas for the dinitromethyl groups, the case is quite the contrary. An analysis of the bond dissociation energies for several relatively weak bonds suggests that the substitution of the dinitromethyl or trinitromethyl group decreases the thermal stability of the derivatives. The C−NO2 bond in the dinitromethyl or trinitromethyl group is the weakest one and the homolysis of the C−NO2 bond may be the initial step in thermal decomposition. In addition, according to the calculated free space per molecule, the introduction of the dinitromethyl or trinitromethyl group increases the impact sensitivities of the derivatives. Considering the detonation performance, thermal stability, and impact sensitivity, six compounds can be regarded as the target high-energetic compounds.

scholarly journals Boosting the Stability of Boron Peroxides through Subphthalocyanine Coordination

2021 ◽  
Vol 03 (02) ◽  
pp. 141-145
Author(s):  
Jorge Labella ◽  
Elisa López-Serrano ◽  
Tomás Torres
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lewis Base ◽  
Ambient Conditions ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Stability ◽  
The Impact ◽  
Structural And Optoelectronic Properties

The great potential of subphthalocyanines (SubPcs) to stabilize boron peroxides has been demonstrated. In particular, a subphthalocyanato boron (III) peroxide has been prepared in good yield via boron triflate. This derivative is remarkably stable under ambient conditions and can be fully characterized. The impact of the peroxide group on the structural and optoelectronic properties of SubPc was examined by NMR and UV/Vis spectroscopies, as well as single-crystal X-ray diffraction analysis. Moreover, density functional theory calculations were performed to explain the experimental results. The reactivity of this peculiar boron peroxide as an oxidant and a Lewis base was also studied.

scholarly journals Density Functional Investigation of the Inclusion of Gold Clusters on a CH3S Self-Assembled Lattice on Au(111)

2016 ◽  
Vol 2016 ◽  
pp. 1-8
Author(s):  
Darnel J. Allen ◽  
Wayne E. Archibald ◽  
John A. Harper ◽  
John C. Saputo ◽  
Daniel Torres
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Theoretical Calculations ◽  
The Self ◽  
Au Clusters ◽  
Self Assembled ◽  
Functional Investigation ◽  
Small Clusters ◽  
The Impact ◽  
Insight Into

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH3S self-assembled lattice. We compute CH3S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH3S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH3S-Au-SCH3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH3S-Au interface.

CO-ADSORPTION CALCULATIONS OF CO AND H2O MOLECULES ON ATOMIC CU CLUSTER DEPOSITED ZNO SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

2020 ◽  
Vol 27 (03) ◽  
Author(s):  
VO THANH CONG ◽  
QUY DIEM DO ◽  
PHAM THANH TAM ◽  
VAN THANH KHUE ◽  
PHAM VAN TAT
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Co Adsorption ◽  
Surface Model ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Copper Clusters ◽  
Adsorption Of Co ◽  
Insight Into

Calculations of adsorption and reaction mechanism on ZnO  surface have been investigated. In this work, the deposition of six atomic copper clusters (6Cu) on ZnO  surface (called 6Cu/ZnO  model), using density functional theory was employed to calculate for CO and H2O co-adsorption. In performance, on ZnO  surface, 6Cu were adsorbed to obtain four stable sites of 6Cu/ZnO model, called as 6Cu-I, 6Cu-II, 6Cu-III, and 6Cu-IV. The calculated results found that the 6Cu-IV was the most stable surface model, thus, used to examine the co-adsorption of CO and H2O molecules. Further, CO and H2O co-adsorption on ZnO  surface were calculated also to compare with 6Cu/ZnO surface. Based on co-adsorption energy calculations indicated that CO and H2O co-adsorption on 6Cu/ZnO surface were more favorable than on ZnO  surface. The studied results will provide an insight into the effective adsorption of cluster on ZnO-based surface by deposition.

Predicting the Benefits of Adding Ternary Elements to Al-Sc Alloys

2006 ◽  
Vol 979 ◽  
Author(s):  
Darko Simonovic ◽  
Marcel H. F. Sluiter
Keyword(s):  
Aging Temperature ◽  
Density Functional ◽  
Enthalpy Of Mixing ◽  
Miscibility Gap ◽  
Zero Temperature ◽  
Electronic Density ◽  
Environment Type ◽  
The Stability ◽  
Stability Of Structures ◽  
Insight Into

AbstractWe seek to explain 1) the effectiveness of substituting Sc with Dy, Er, Y and 2) the loss of properties when Sc is replaced with Yb, Gd and Sm [1]. For a preliminary insight into the stability of structures we utilize the concept of Atomic Environment Type (AET) as pertaining to trialuminides. Electronic density functional total energy calculations at zero temperature are performed to obtain the enthalpy of mixing of quasi-binary Al-Sc-X structures. Estimates of the entropy are used to compute the stability regions of Al3Sc1-αXα L12 phase. We show that Sc is completely miscible with X=Dy, Er, Y and that there is a miscibility gap for X=Yb, Gd and Sm at temperatures near the aging temperature of Al-Sc alloys.

The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory

2020 ◽  
Vol 8 (5) ◽  
pp. 2613-2617 ◽  
Author(s):  
Bingkai Zhang ◽  
Zhan Lin ◽  
Haibiao Chen ◽  
Lin-Wang Wang ◽  
Feng Pan
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Molecular Level ◽  
Coating Layer ◽  
Interfacial Reactions ◽  
Functional Theory ◽  
Battery Systems ◽  
The Stability ◽  
Future Work

A molecular-level understanding of interfacial reactions and dynamics at the sLiF/LE interface in Li-metal battery systems inspire future work in sLiF coating layer for electrode and electrolyte applications.

Sign in / Sign up

Export Citation Format

Share Document