PM3 (UHF) type quantum chemical treatment of the models for Ni-C state of [NiFe] hydrogenase from Desulfovibrio vulgaris

Date

2004-03-01

Author

Turker, L
Eroglu, I
Yucel, M
Gündüz, Ufuk

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

115
views

0
downloads

Theoretical models based on the structure excerpted from the literature for Ni-C state of [NiFe] hydrogenase from Desulfovulgaris (Miyaszaki F) were considered. These models mainly possess either CO,CN and SO or CO,CO and SO ligands on the iron site. All the cysteinyl moieties of the models are in the amide form. In addition to the neutral forms, -/+1 charged forms of these models have been subjected to semiempirical quantum chemical analysis (PM3 (UHF)). After strict geometry optimization, certain quantum chemical and thermodynamic properties were calculated. The calculations have revealed that all the models are thermodynamically stable and exothermic. However, the heat of formation data indicate that negatively charged systems are more exothermic than the neutral ones and they are more exothermic than the positively charged ones. Variation of some bond lengths and bond angles as the charge develops were investigated. Also the effect of charge on the fronlier molecular orbitals, their energies and the interfrontier molecular orbital energy gaps were studied.

Subject Keywords

Hydrogenase, Desulfovulgaris, [NiFe] hydrogenase, PM3, NiC-state, NiC-state

URI

https://hdl.handle.net/11511/32089

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.11.019

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

PM3 study on a model for hydrogenases of dinuclear iron-only Türker, Burhan Lemi (Elsevier BV, 2003-11-17) Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds.
PM3 treatment of some endohedrally Se and H-2 doped C-60 systems Türker, Burhan Lemi (Elsevier BV, 2005-03-17) Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.
Members of CMY Color Space: Cyan and Magenta Colored Polymers Based on Oxadiazole Acceptor Unit Ozkut, Merve Icli; Algi, Melek Pamuk; Oztas, Zahide; Algi, Fatih; Önal, Ahmet Muhtar; CİHANER, ATİLLA (2012-01-24) In this study, three novel oxadiazole-based polymers were synthesized and their electrochemical and optical properties were investigated. The polymers were found to have both p- and n-type doping properties accompanied by electrochromic response. Two polymer films exhibit cyan and magenta colors, which constitute two legs of CMY color spaces, in their neutral states and they are soluble in common-organic solvents. According to the color mixing theory, all colors in the visible spectrum including black color...
Flavin as a photo-active acceptor for efficient energy and charge transfer in a model donor-acceptor system Yu, Xi; Eymur, Serkan; Singh, Vijay; Yang, Boqian; Tonga, Murat; Bheemaraju, Amarnath; Cooke, Graeme; Subramani, Chandramouleeswaran; Venkataraman, Dhandapani; Stanley, Robert J.; Rotello, Vincent M. (2012-01-01) A donor-acceptor dyad model system using a flavin moiety as a photo-active acceptor has been synthesized for an energy and photo-induced electron transfer study. The photophysical investigations of the dyad revealed a multi-path energy and electron transfer process with a very high transfer efficiency. The photo-activity of flavin was believed to play an important role in the process, implying the potential application of flavin as a novel acceptor molecule for photovoltaics.
AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes Tuerker, Lemi; Guemues, Selcuk (Informa UK Limited, 2006-01-01) Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecula...

Citation Formats

L. Turker, I. Eroglu, M. Yucel, and U. Gündüz, “PM3 (UHF) type quantum chemical treatment of the models for Ni-C state of [NiFe] hydrogenase from Desulfovibrio vulgaris,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 169–174, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32089.