scholarly journals C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ

2020 ◽  
Vol 8 (1) ◽  
pp. 141-149
Author(s):  
Ferhat DEMİRAY
Keyword(s):  
C20 Fullerene

scholarly journals Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors—In Silico Activity Prediction

2018 ◽  
Vol 19 (10) ◽  
pp. 3231 ◽  
Author(s):  
Aleksandra Dąbrowska ◽  
Tomasz Pieńko ◽  
Przemysław Taciak ◽  
Katarzyna Wiktorska ◽  
Zdzisław Chilmonczyk ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Hiv Reverse Transcriptase ◽  
Reverse Transcriptase Inhibitors ◽  
Activity Prediction ◽  
Hiv Therapy ◽  
C20 Fullerene ◽  
Derivatives Of ◽  
Anti Hiv ◽  
Similar Affinity ◽  
Hiv 1

Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C20 fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy.

scholarly journals Modeling C540-C20 Fullerene Collisions

2018 ◽  
Vol 57 (2) ◽  
pp. 143-150 ◽  
Author(s):  
Leysan Kh. Rysaeva ◽  
Ivan P. Lobzenko ◽  
Julia A. Baimova ◽  
Sergey V. Dmitriev ◽  
Kun Zhou
Keyword(s):  
Molecular Dynamics ◽  
Energy Exchange ◽  
Translational Motion ◽  
Carbon Clusters ◽  
Chemical Bonds ◽  
Collision Velocity ◽  
C20 Fullerene ◽  
Wide Range ◽  
Pauli Repulsion ◽  
Very High

Abstract Collisions of C20 and C540 fullerenes are studied in a wide range of velocities by means of classical molecular dynamics. The simulations show that the collision scenario strongly depends on the collision velocity of the fullerenes. At low collision energies, the fullerenes are repelled by the van der Waals forces, and after bouncing off a part of the kinetic energy of their translational motion is converted into the energy of cage vibrations. At higher collision energies, the fullerenes overcome the potential barrier of Pauli repulsion with the formation of the new chemical bonds, and a significant change in the geometry of the molecules is observed. At very high collision energies, structure of the molecules is destroyed with the formation of new carbon clusters. Analysis of collisions for fullerenes of significantly different size revealed some new features associated with their asymmetric energy exchange.

Probation of charge transport with chalcogens as linker group for C20 fullerene

2016 ◽  
Vol 3 (6) ◽  
pp. 1304-1310 ◽  
Author(s):  
Milanpreet Kaur ◽  
Ravinder Singh Sawhney ◽  
Derick Engles
Keyword(s):  
Charge Transport ◽  
C20 Fullerene ◽  
Linker Group

Investigating the reaction pathways of chemical functionalization of C20 fullerene by nitrile oxide and azide; A computational study

2018 ◽  
Vol 17 (01) ◽  
pp. 1850003
Author(s):  
Sakineh Asghari ◽  
Ali Asghar Gouran ◽  
Davood Farmanzadeh ◽  
Tahereh Abdollahi
Keyword(s):  
Functional Group ◽  
Computational Study ◽  
Cycloaddition Reaction ◽  
Nitrile Oxide ◽  
Dipolar Cycloaddition ◽  
Hydrazoic Acid ◽  
Density Of State ◽  
Electronic Density ◽  
C20 Fullerene ◽  
Oxide Group

In this study, the interactions between nitrile oxide (fulminic acid) and azide (hydrazoic acid) with the C[Formula: see text] fullerene were investigated and their priority in reacting and functionalizing surface of this fullerene were compared with each other. The results show that the 1,3-dipolar cycloaddition reaction between fulminic acid and C[Formula: see text] fullerene could occur faster than this reaction by hydrazoic acid. Therefore, nitrile oxide group as a dipole is much preferred compared to the azide functional group in reacting with the surface of C[Formula: see text] fullerene. In addition, the calculated adsorption energy and electronic density of state, DOS plots for the related species confirmed that the C[Formula: see text] fullerene can be used as sensors for sensing the hydrazoic acid and fulminic acid molecules.

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