Electronic, optical, thermodynamic parameter, NMR analysis on fullerene interacting with glycine by DFT methods
Authors: not saved
Abstract:
This article doesn't have abstract
similar resources
Theoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes
In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...
full textTheoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes
In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...
full textDFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives
Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organicpollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene byuse of different chemical models We also made a comparison between different chemica...
full textElectronic Properties of Group V Substituted Fullerene: DFT Approach
C59-X (X= C, N, P, As and Sb) was studied by Density Functional Theory DFT at the B3LYP/3-21G** level. Group V elements have been selected to be substituted in the fullerene-C60 cage in order to show the effect of such substations upon structural and electronic properties of the studied molecules. It is found that elements of Group V doped C60 have an electronic structure similar to those of n-...
full textdft study of nmr shielding tensors and thermodynamic properties on pyrene and its derivatives
emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...
full textInyestigafion of H2 Adsorption on Grapheme by DFT Methods
We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalcul...
full textMy Resources
Journal title
volume 12 issue 2
pages 147- 160
publication date 2015-07-01
By following a journal you will be notified via email when a new issue of this journal is published.
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023