Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
Само за регистроване кориснике
2013
Аутори
Stepanović, StepanAnđelković, Ljubica
Zlatar, Matija
Anđelković, Katarina K.
Gruden-Pavlović, Maja
Swart, Marcel
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.
Извор:
Inorganic Chemistry, 2013, 52, 23, 13415-13423Издавач:
- Amer Chemical Soc, Washington
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- ICREA
- MICINN (Ministry of Science and Innovation, Spain)
- DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528]
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
Напомена:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3516
DOI: 10.1021/ic401752n
ISSN: 0020-1669
PubMed: 24252122
WoS: 000327831600019
Scopus: 2-s2.0-84889256034
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Stepanović, Stepan AU - Anđelković, Ljubica AU - Zlatar, Matija AU - Anđelković, Katarina K. AU - Gruden-Pavlović, Maja AU - Swart, Marcel PY - 2013 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1448 AB - We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals. PB - Amer Chemical Soc, Washington T2 - Inorganic Chemistry T1 - Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study VL - 52 IS - 23 SP - 13415 EP - 13423 DO - 10.1021/ic401752n ER -
@article{ author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina K. and Gruden-Pavlović, Maja and Swart, Marcel", year = "2013", abstract = "We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.", publisher = "Amer Chemical Soc, Washington", journal = "Inorganic Chemistry", title = "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study", volume = "52", number = "23", pages = "13415-13423", doi = "10.1021/ic401752n" }
Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K. K., Gruden-Pavlović, M.,& Swart, M.. (2013). Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry Amer Chemical Soc, Washington., 52(23), 13415-13423. https://doi.org/10.1021/ic401752n
Stepanović S, Anđelković L, Zlatar M, Anđelković KK, Gruden-Pavlović M, Swart M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry. 2013;52(23):13415-13423. doi:10.1021/ic401752n .
Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina K., Gruden-Pavlović, Maja, Swart, Marcel, "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study" in Inorganic Chemistry, 52, no. 23 (2013):13415-13423, https://doi.org/10.1021/ic401752n . .