Acidities, Proton Affinities, and Other Thermochemical Properties of Hypohalous Acids HOX (X = F−I):  A High-Level Computational Study

1996 ◽  
Vol 100 (9) ◽  
pp. 3498-3503 ◽  
Author(s):  
Mikhail N. Glukhovtsev ◽  
Addy Pross ◽  
Leo Radom
Keyword(s):  
Computational Study ◽  
Thermochemical Properties ◽  
Proton Affinities ◽  
Hypohalous Acids ◽  
High Level

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

scholarly journals Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

2015 ◽  
Vol 93 (7) ◽  
pp. 708-714 ◽  
Author(s):  
Margarida S. Miranda ◽  
Darío J.R. Duarte ◽  
Joaquim C.G. Esteves da Silva ◽  
Joel F. Liebman
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Proton Affinities ◽  
Functional Theory ◽  
Heterocyclic Derivatives ◽  
Gas Phase Basicities ◽  
Derivatives Of

A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

Computational Study for Inventory Estimation of Se-79, Tc-99, Sn-126, and Cs-135 in High-Level Radioactive Wastes From Spent Nuclear Fuels of Light Water Reactors

2011 ◽  
Author(s):  
Keisuke Okumura ◽  
Shiho Asai ◽  
Yukiko Hanzawa ◽  
Tsutomu Okamoto ◽  
Hideya Suzuki ◽  
...  
Keyword(s):  
Parametric Study ◽  
Computational Study ◽  
Estimation Method ◽  
Fission Products ◽  
Radioactive Wastes ◽  
Light Water Reactors ◽  
Nuclear Fuels ◽  
Light Water ◽  
Water Reactors ◽  
High Level

Inventory estimation of long-lived fission products (LLFPs) in high-level radioactive wastes (HLW) from spent nuclear fuels of light water reactors is important for a safety assessment of their disposal. In order to develop an inventory estimation method of difficult-to-measure LLFPs (Se-79, Tc-99, Sn-126, and Cs-135), a parametric study was carried out by using a sophisticated burnup calculation code and data. In the parametric study, fuel specifications and irradiation conditions are changed in the conceivable range. The considered parameters are fuel assembly types (PWR / BWR), U-235 enrichment, moderator temperature, void fraction, power density, and so on. From the calculated results, we clarify the burnup characteristics of the target LLFPs and their possible ranges of generations. Finally, candidates of the key nuclide are proposed for the scaling factor method of HLW.

scholarly journals Computational study adsorption of mercaptopurine in generation G3 and G5 PAMAM dendrimers

2015 ◽  
Vol 37 ◽  
pp. 12 ◽  
Author(s):  
Frydon Ashrafi ◽  
Tahereh Mahbobi ◽  
Ashraf Sadat Ghasemi
Keyword(s):  
Computational Study ◽  
Pamam Dendrimers ◽  
Drug Solubility ◽  
Two Generations ◽  
High Level

Due to its unique properties of dendrimers as well as with high-level groups, a special ability to carry drugs. In this study compared the interaction between the two generations of poly (amidoamine) PAMAM (G3and G5) dendrimers and the drug 6-mercaptopurine (6-MP) and the drug entrapment within the structure of dendrimers the electrostatic and covalent complexation of drugs to the dendrimer surface have been studied. The use of drug-dendrimer complex enhanced drug solubility and bioavailability of the drug.

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