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
Structural and electronic properties of porphyrin skeleton of chlorophyll
Date
2002-03-01
Author
Erkoç, Şakir
Erkoc, F
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
183
views
0
downloads
Cite This
The structural and electronic properties of porphyrin skeleton of chlorophyll have been investigated theoretically by performing semi-empirical and ab-initio molecular orbital theory calculations. The geometry of the system has been optimized considering the semi-empirical molecular orbital theory at the level of PM3, and the electronic properties of the system have been calculated by ab-initio restricted Hartree-Fock (RHF) with full MP2 correlation correction in the ground state included.
Subject Keywords
Porphyrin
,
Chlorophyll
,
Semi-empirical PM3 method
,
ab-initio MP2 method
URI
https://hdl.handle.net/11511/51018
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(01)00707-2
Collections
Department of Physics, Article
Suggestions
OpenMETU
Core
Structural and electronic properties of defected carbon nanocapsules
Pekoez, Rengin; Erkoç, Şakir (2007-06-01)
Structural and electronic properties of defected carbon nanocapsule systems have been investigated theoretically by performing semi-empirical molecular orbital and density functional theory methods. Geometries of the structures have been optimized by applying PM3 level of calculations within restricted Hartree Fock formalism and electronic information have been obtained by applying B3LYP level of density functional theory calculation using 3-21G basis set. The studied systems include (5,5) and (9,0) single-...
Structural and electronic properties of perchlorocoronene
Erkoç, Şakir; Erkoc, F; Turker, L (2001-01-15)
The structural and electronic properties of perchlorocoronene (C24Cl12) have been investigated theoretically by using semiempirical molecular orbital theory at the level of AM1 calculations. The optimized structure and the electronic structure of the molecule are obtained.
Structural and electronic properties of ajoene molecule
Erkoç, Şakir; Sumer, S; Erkoc, F (Elsevier BV, 2003-08-01)
The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state.
Structural and electronic properties of guanine and guanosine
Erkoc, F; Erkoç, Şakir (Elsevier BV, 2002-08-16)
The structural and electronic properties of guanine and guanosine have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of Austin model 1, and the electronic properties of the systems have been calculated by ab initio restricted Hartree-Fock with including full MP2 correlation correction in their ground state.
Structural and electronic properties of borazine cyclacenes
Erkoç, Şakir (2001-05-04)
The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic.
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
Ş. Erkoç and F. Erkoc, “Structural and electronic properties of porphyrin skeleton of chlorophyll,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 41–44, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51018.