Lorentz JÄNTSCHI (lori) works ?id=277
- [id] => 277
- [recorddate] => 2016:08:25:12:34:47
- [lastupdate] => 2016:08:25:12:34:47
- [type] => conference
- [place] => Online, Internet
- [subject] => chemistry - computational; chemistry - organic; chemistry - physical; mathematics - modeling
- [relatedworks] =>
- 3 (low):
- Topological substituent descriptors, ?id=17
- Centrality of some cubic graphs on 16 vertices, ?id=229
- Neural network on photodegradation of octylphenol using natural and artificial UV radiation, ?id=243
- Computer assisted geometry optimization for in silico modeling, ?id=244
- Kinetic study of saccharomyces pastorianus (carlsbergensis) multiplication, ?id=246
- 4 (some):
- Model formulation and interpretation for chemical reactions mechanisms - from experiment to theory, ?id=136
- A structural modelling study on marine sediments toxicity, ?id=160
- Distribution fitting 12. Sampling distribution of compounds abundance from plant species measured by instrumentation. application to plants metabolism classification, ?id=250
- Quantum mechanics study on a series of steroids relating separation with structure, ?id=257
- [file] => ?f=277
- [mime] => application/pdf
- [size] => 274536
- [pubname] => irtual Conference on Computational Chemistry "Computational chemistry in the digital age"
- [pubinfo] => University of Mauritius
- [workinfo] => Online presentation, http://sites.uom.ac.mu/vccc/images/stories/IP13-Jantschi.pdf
- [year] => 2013
- [title] => Artificial photosynthesis: porphyrins-fullerene molecular complex
- [authors] => Sorana D. BOLBOACĂ, Lorentz JÄNTSCHI
- [abstract] =>
Fullerene, chemical structures made of C atoms, and especially its C60 stable form (60 carbon atoms arranged in a soccer ball-shaped structure ) proved to have photo- , electro-chemical and physical properties  that can be exploited in many and different biological fields.
C82 and C96 are members of fullerene family reported in 1992 .
Besides a wild range of fullerene application in different fields, scientific interest has also been showed on the field of photosynthesis .
Photodynamical studies on porphyrin and analogs-fullerene linked systems have been studied  and some efficient photo-voltaic cells constructed on semiconductor nanoparticle have been reported .
In this context, a new porphyrin-fullerene system is proposed as a new complex able to absorb better the light in the range of wavelengths of visible spectrum and was investigated.
In this study, two porphyrins were linked together through a C96 fullerene.
The structural optimization of the investigated structures was conducted with Spartan'10 ab initio package at the restricted (post) Hartree-Fock (HF) level of theory with STO-3G refinement.
Two porphyrins were bind to a C96 fullerene in such manner to assure a minimum torsion of the bind.
Two version of the obtained structure were investigated - with and without an Mg and Fe pair.
The usefulness of the Mg-Fe pair has been derived from .
Characteristics of the investigated systems are as follow: 1-formula: C28H52N4, weight = 444.752 amu, area = 1134.04 Å2, volume = 1731.94 Å3, PSA = 65.508 Å2, ovality = 1.63, E-HOMO = -2.49 eV, E-LUMO = 2.11 eV, dipole moment = 2.55 debye, polarizability = 40.29; 2-formula: C152H48FeMgN8, weight = 2066.264 amu, area = 1104.75 Å2, volume = 1715.47 Å3, PSA = 23.094 Å2, ovality = 1.59, E-HOMO = -2.68 eV, E-LUMO = 1.90 eV, dipole moment = 2.99 debye, polarizability = 40.29.
The first porphyrin-fullerene system showed good absorption in the range of visible spectrum (300-600 nm).
Unfortunately, the second one was too huge to perform accurate calculations.
The obtained results provide important information and open a gate for the development of photoinitiated molecular devices.
1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, R. E. Smalley, Nature, 318, 1985, 162-163.
2. S. Bosi, T. Da Ros, G. Spalluto, M. Prato, European Journal of Medicinal Chemistry, 38, 2003, 913-923.
3. K. Kikuchi, N. Nakahara, T. Wakabayashi, M. Honda, H. Matsumiya, T. Moriwaki, S. Suzuki, H. Shiromaru, K. Saito, K. Yamauchi, I. Ikemoto, Y. Achiba, Chemical Physics Letters, 188, 1992, 177-180.
4. H. Imahori, Organic & Biomolecular Chemistry, 2, 2004, 1425-1433.
5. F. D'Souza, O. Ito, Chemical Society Reviews, 41, 2012, 86-96.
L. Jäntschi, S. D. Bolboaca, M. Balan, R. E. Sestras, Bulletin UASVM Agriculture, 68, 2011, 181-187.
- [keywords] => quantitative structure-activfullerenes; porphyrines; energy-related applications