Regioselective CF2 functionalization of Sc3N@D3h(5)-C78

2022 ◽  
Author(s):  
Anastasia D. Pykhova ◽  
Olesya O. Semivrazhskaya ◽  
Nataliya A. Samoylova ◽  
Alexey A Popov ◽  
Ilya N. Ioffe ◽  
...  
Keyword(s):  
Computational Study ◽  
Chemical Properties ◽  
Carbon Cage

We report synthesis and computational study of Sc3N@C78(CF2) – an analog of the previously reported Sc3N@C80(CF2) with a less common carbon cage whose chemical properties presently remain far less studied....

Modeling Physico-chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study

2019 ◽  
Vol 15 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Esmat Mohammadinasab ◽  
Zakiyeh Bayat
Keyword(s):  
Refractive Index ◽  
Physicochemical Properties ◽  
Energy Gap ◽  
Computational Study ◽  
Chemical Properties ◽  
Theoretical Models ◽  
Lumo Energy ◽  
Physico Chemical ◽  
Leave One Out ◽  
Homo Lumo

: In the present study the applicability of various molecular descriptors was tested for the QSPR study on 40 quinolones derivatives. The relationship between some of the molecular indices with physicochemical properties such as refractive index (n), polarizability (α) and HOMO-LUMO energy gap (ΔEH-L) was represented. At first, the chemical structure of quinolones derivatives was optimized by Gaussian 98 program and ab initio method at the #HF/6-31++G**level, and then the physicochemical properties such as refractive index, polarizability and HOMO-LUMO energy gap were calculated. Genetic algorithm using multiple linear regression (GA-MLR) with backward method by SPSS software was used for obtaining properties. The analytical powers of the established theoretical models were discussed using leave-one-out (LOO) cross-validation technique. A multi-parametric equation containing maximum three descriptors with suitable statistical qualities was obtained for predicting the studied properties.

MECHANISMS FOR THE DECOMPOSITION OF HYDROXYL-RADICAL-INDUCED CYTOSINE HYDROPEROXIDES: A COMPUTATIONAL STUDY

2013 ◽  
Vol 12 (04) ◽  
pp. 1350027 ◽  
Author(s):  
ZE-QIN CHEN ◽  
YING XUE
Keyword(s):  
Hydroxyl Radical ◽  
Computational Study ◽  
Chemical Properties ◽  
Basis Set ◽  
Stationary Points ◽  
Decomposition Products ◽  
Natural Processes ◽  
Full Optimization ◽  
Explicit Water ◽  
First Time

Hydroxyl-radical-induced damage to cytosine leads to a multitude of base modifications, which contribute to the natural processes of aging, mutagenesis and carcinogenesis. The stable products resulting from the main hydroxyl-radical-induced cytosine hydroperoxide, 5-hydroxy-6-hydroperoxyl-5,6-dihydrocytosine (5-OH-6-OOH-DHC), have been mapped out in the present work for the first time using ab initio calculations. Optimized geometries of all stationary structures in the gas phase were determined at the MP2 and B3LYP using the 6-31G(d) basis set and at the B3LYP/6-311++G(d,p) levels of theory. Energies were also determined at the G3MP2 level of theory. Meanwhile, full optimization of all stationary points were also performed in aqueous solution at the B3LYP/CPCM/6-31G(d) level of theory to evaluate the solvent effect. Three distinct possible pathways, pathways A–C, were evaluated. For pathway C, four channels, channels D–G, were characterized in turn. In each pathway, both the direct and the water-mediated processes were considered. The calculated results clearly manifest that (i) pathway C is kinetically favored over pathways A and B and is the most energetically feasible decomposition process of 5-OH-6-OOH-DHC; (ii) for pathway C, channels D, E and G are energetically feasible mechanisms and 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione, 1-carbamoyl-2-oxo-4,5-dihydroxyimidazolidine, and biuret therefore are predicted to be the kinetically favored decomposition products of 5-OH-6-OOH-DHC; (iii) channel G may be kinetically favored over channels D and E and have the highest possibility to occur; (iv) the thermal decomposition of 5-OH-6-OOH-DHC can be significantly promoted by the presence of one explicit water molecule. Apart from characterizing the experimental products well, the main striking result of the present DFT computational study is the identification of a new theoretical optimum decomposition product, i.e. 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione. The data and insights presented here have elucidated the chemical properties of 5-OH-6-OOH-DHC in free radical reactions and should facilitate to assess their mutagenic features.

scholarly journals Influence of oxygen functionalization on physico-chemical properties of imidazolium based ionic liquids – Experimental and computational study

2020 ◽  
Vol 13 (1) ◽  
pp. 1598-1611 ◽  
Author(s):  
Aleksandar Tot ◽  
Črtomir Podlipnik ◽  
Marija Bešter-Rogač ◽  
Slobodan Gadžurić ◽  
Milan Vraneš
Keyword(s):  
Ionic Liquids ◽  
Computational Study ◽  
Chemical Properties ◽  
Physico Chemical

scholarly journals Synthesis and characterization of carbene derivatives of Th@C3v(8)-C82 and U@C2v(9)-C82: exceptional chemical properties induced by strong actinide–carbon cage interaction

2021 ◽  
Author(s):  
Xinye Liu ◽  
Bo Li ◽  
Wei Yang ◽  
Yang-Rong Yao ◽  
Le Yang ◽  
...  
Keyword(s):  
Photochemical Reaction ◽  
Chemical Properties ◽  
Synthesis And Characterization ◽  
Carbon Cage ◽  
Derivatives Of

Photochemical reaction of Th@C3v(8)-C82 and U@C2v(9)-C82 with 2-adamantane-2,3′-[3H]-diazirine (AdN2, 1) afforded three isomers of Th@C3v(8)-C82Ad and four isomers of U@C2v(9)-C82Ad (Ad = adamantylidene), respectively.

scholarly journals Effect of an electric field during the deposition of silicon dioxide thin films by plasma enhanced atomic layer deposition: an experimental and computational study

Nanoscale ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 2089-2102 ◽  
Author(s):  
Vivek Beladiya ◽  
Martin Becker ◽  
Tahsin Faraz ◽  
W. M. M. (Erwin) Kessels ◽  
Paul Schenk ◽  
...  
Keyword(s):  
Thin Films ◽  
Electric Field ◽  
Silicon Dioxide ◽  
Computational Study ◽  
Chemical Properties ◽  
Atomic Layer ◽  
Physical And Chemical Properties ◽  
Layer Deposition ◽  
Physical And Chemical ◽  
And Chemical Properties

PEALD of thin SiO2 films assisted by bias is a powerful technique to tailor their physical and chemical properties.

scholarly journals Computational study on 3D structure of L-aspartic acid and L-glutamic acid: molecular descriptors and properties

2016 ◽  
Vol 27 (1) ◽  
pp. 48-52 ◽  
Author(s):  
Amalia Stefaniu ◽  
Valeria Gabriela Savoiu ◽  
Irina Lupescu ◽  
Olga Iulian
Keyword(s):  
Amino Acids ◽  
Glutamic Acid ◽  
Aspartic Acid ◽  
Complex Analysis ◽  
Molecular Descriptors ◽  
Computational Study ◽  
3D Structure ◽  
Chemical Properties ◽  
Electronic Effects ◽  
Mechanical Methods

Abstract The aim of this work is to provide a comprehensive and complex analysis of molecular descriptors and properties of two similar amino acids, L-Aspartic acid and L-Glutamic acid, using a software tool for calculations and properties predictions. As amino acids are model compounds for predicting the physical-chemical properties and behavior of biological, larger molecules as peptides or proteins, researches were focused on providing accurate mechanical calculations using: molecular/mechanical methods. Our study aims to initiate a linear scaling approach, by dividing a large system into small subsystems and performing the calculations for each, individually, then, embedding and correcting the information globally. The calculations were performed on the 3D structure of the studied amino acids that were first generated, as CPK model, and optimized by energy minimization. A comparative assay on their topological, molecular descriptors and properties was conducted, in vacuum and in water, using the Hartree-Fock model and second-order Møller-Plesset perturbation theory MP2 for predicting structure, energy and property calculations with Spartan’14 software. Values of molecular properties such as area, volume, polar surface area, polarizability, ovality, logP, dipole moment, HOMO-LUMO gap, distances and angles between atoms, were obtained. The results have been interpreted in terms of electronic effects of side chain groups, molecular deformability, steric factors and reactivity. This approach can be extended to other amino acids in order to predict protein-ligand interactions, important aspects in drug design studies and protein engineering.

scholarly journals Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

2021 ◽  
Author(s):  
Alex van der Ham ◽  
Thomas Hansen ◽  
Hermen S. Overkleeft ◽  
Dmitri V. Filippov ◽  
Grégory F. Schneider ◽  
...  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Chemical Properties ◽  
Strain Analysis ◽  
Conformational Preference ◽  
The Core ◽  
Physico Chemical ◽  
Conformational Preferences ◽  
Polycyclic Aromatic ◽  
Unique Method

The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model to understand why propellerenes exhibit a conformation preference for either a C2 or D3 conformation that moves beyond a phenomenological explanation is needed. We have therefore performed a computational study to rationalize the conformational preference of propellerenes. Using an activation strain analysis approach, we find that the conformational preference of propellerenes is ultimately determined by the flexibility of the wings. When wings are relatively flexible, as is the case for ortho-substituted propellerenes, a favorable contraction of the radial bonds connecting the core and the propellerene wings is possible, and the more distorted C2 conformation will be preferred. The more rigid wings of benzenoid propellerenes, on the other hand, cannot deform sufficiently, and will therefore always adopt a D3 conformation. Our approach represents a unique method to pinpoint the conformational preferences of propellerenes, and, in principle, any sterically congested molecule.

Computational Study of Au Doped Cu Nano Alloy Clusters

2017 ◽  
Vol 17 ◽  
pp. 62-71 ◽  
Author(s):  
Prabhat Ranjan ◽  
Tanmoy Chakraborty ◽  
Ajay Kumar
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Chemical Properties ◽  
Alternation Behavior ◽  
Functional Theory ◽  
Bimetallic Nanoclusters ◽  
Physico Chemical ◽  
Properties Of Materials ◽  
Alloy Clusters ◽  
Homo Lumo

Among several bimetallic nanoclusters, the compounds formed between Cu-Au have gained immense importance due to its remarkable optical, mechanical, electronic and catalytic behaviors. Density Functional Theory (DFT) is one of the most successful and popular approaches of quantum mechanics to explore electronic properties of materials. Conceptual DFT based descriptors have become indispensable tools for analyzing and correlating the experimental properties of compounds. In this venture, we have successfully investigated the physico-chemical properties of Au doped Cu nanoclusters invoking DFT methodology. Our results reveal that computed HOMO-LUMO gap of CunAu (n=1-7) nanoalloy clusters show pronounced even-odd alternation behavior. A close agreement between experimental and our computed data is observed.

scholarly journals Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

RSC Advances ◽  
2016 ◽  
Vol 6 (58) ◽  
pp. 52695-52699 ◽  
Author(s):  
Xiaolei Feng ◽  
Xinyu Zhang ◽  
Hanyu Liu ◽  
Xin Qu ◽  
Simon A. T. Redfern ◽  
...  
Keyword(s):  
Computational Study ◽  
Low Density ◽  
Superhard Materials ◽  
Carbon Cage

Insertion of Li atoms into a B-substituted carbon cage produces two superhard compounds with relatively low density: LiBC11 and Li2B2C10.

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