Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Buckministerfullerene (C-60) encapsulated ground state atoms: semi-empirical approximate effective volume relations
Date
2003-11-03
Author
Jalbout, AF
Türker, Burhan Lemi
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
151
views
0
downloads
Cite This
An AM I investigation of the molar volumes changes with values of Z for various atoms is investigated. Essentially all values for Z are decreasing according an exponential decay function for both cases of the complex atomic molar volumes, verses the molar radii computed (this is the so-called a(0) value which is recommended radius which is 0.5 Angstrom larger than the radius corresponding to the computed volume). Our calculations suggest the following relation for the X-Z(0,0,0) (Z = nuclear charge, and (0,0,0) are the (X,Y,Z) coordinates since the atom was placed at the origin of the Fullerene molecule): a(0) = 5.5778 X 10(-3)V(c) + 4.2429. (C) 2003 Published by Elsevier B.V.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62417
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(03)00241-0
Collections
Department of Chemistry, Article
Suggestions
OpenMETU
Core
Theoretical investigation of hydroxytyrosol and its radicals
Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05)
The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Resveratrol and its analogues resveratrol-dihydroxyl isomers: semi-empirical SCF-MO calculations
Erkoç, Şakir; Keskin, N; Erkoc, F (Elsevier BV, 2003-08-01)
The structural and electronic properties of resveratrol and its three analogues resveratrol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Theoretical investigation of quercetin and its radical isomers
Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01)
The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Theoretical investigation of melatonin and its hydroxy isomers
Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05)
The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...
Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study
Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-04-09)
Semi-empirical molecular orbital treatment at the level of AMI unrestricted Hartree-Fock type calculations was performed on the Huckel type boron and nitrogen substituted cyclacenes. Substitution is done either in a peri position or a fusion points. Boron substitution is found to be destabilizing. whereas nitrogen substitution has stabilizing effect on parent cyclacenes.
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
A. Jalbout and B. L. Türker, “Buckministerfullerene (C-60) encapsulated ground state atoms: semi-empirical approximate effective volume relations,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 7–10, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62417.