Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes
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2004
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Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved.
Ključne reči:
porphyrins / non-planar conformations / molecular mechanics / Ni(II) porphyrins / Tb(III) porphyrins / normal-coordinate structural decompositionIzvor:
Journal of Inorganic Biochemistry, 2004, 98, 8, 1293-1302Izdavač:
- Elsevier Science Inc, New York
DOI: 10.1016/j.jinorgbio.2004.03.017
ISSN: 0162-0134
PubMed: 15271504
WoS: 000223383600005
Scopus: 2-s2.0-3242667112
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Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Gruden-Pavlović, Maja AU - Grubišić, Sonja AU - Niketic, SR PY - 2004 UR - https://cherry.chem.bg.ac.rs/handle/123456789/654 AB - Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved. PB - Elsevier Science Inc, New York T2 - Journal of Inorganic Biochemistry T1 - Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes VL - 98 IS - 8 SP - 1293 EP - 1302 DO - 10.1016/j.jinorgbio.2004.03.017 ER -
@article{ author = "Gruden-Pavlović, Maja and Grubišić, Sonja and Niketic, SR", year = "2004", abstract = "Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved.", publisher = "Elsevier Science Inc, New York", journal = "Journal of Inorganic Biochemistry", title = "Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes", volume = "98", number = "8", pages = "1293-1302", doi = "10.1016/j.jinorgbio.2004.03.017" }
Gruden-Pavlović, M., Grubišić, S.,& Niketic, S.. (2004). Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes. in Journal of Inorganic Biochemistry Elsevier Science Inc, New York., 98(8), 1293-1302. https://doi.org/10.1016/j.jinorgbio.2004.03.017
Gruden-Pavlović M, Grubišić S, Niketic S. Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes. in Journal of Inorganic Biochemistry. 2004;98(8):1293-1302. doi:10.1016/j.jinorgbio.2004.03.017 .
Gruden-Pavlović, Maja, Grubišić, Sonja, Niketic, SR, "Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes" in Journal of Inorganic Biochemistry, 98, no. 8 (2004):1293-1302, https://doi.org/10.1016/j.jinorgbio.2004.03.017 . .