Vote for your favorite mineral in #MinCup25! - Pectolite vs. Haüyne
It's a pair of striking blue beauties as #pectolite the uncrushable faces off against #hauyne, the phoenix from volcanic ashes!
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Atanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen (2006) DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. Journal of Computational Chemistry, 27 (12). 1263-1277 doi:10.1002/jcc.20412

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy
JournalJournal of Computational Chemistry
AuthorsAtanasov, MihailAuthor
Comba, PeterAuthor
Martin, BodoAuthor
Müller, VeraAuthor
Rajaraman, GopalanAuthor
Rohwer, HeidiAuthor
Wunderlich, SteffenAuthor
Year2006 (September)Volume27
Issue12
PublisherWiley
DOIdoi:10.1002/jcc.20412Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3148558Long-form Identifiermindat:1:5:3148558:2
GUID0
Full ReferenceAtanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen (2006) DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. Journal of Computational Chemistry, 27 (12). 1263-1277 doi:10.1002/jcc.20412
Plain TextAtanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen (2006) DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. Journal of Computational Chemistry, 27 (12). 1263-1277 doi:10.1002/jcc.20412
In(2006, September) Journal of Computational Chemistry Vol. 27 (12) Wiley

See Also

These are possibly similar items as determined by title/reference text matching only.

Comba, Peter, Faltermeier, Dieter, Krieg, Saskia, Martin, Bodo, Rajaraman, Gopalan (2020) Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands. Dalton Transactions, 49 (9). 2888-2894 doi:10.1039/c9dt04578c
Comba, Peter, Rajaraman, Gopalan, Rohwer, Heidi (2007) A Density Functional Theory Study of the Reaction of the Biomimetic Iron(II) Complex of a Tetradentate Bispidine Ligand with H2O2. Inorganic Chemistry, 46 (10) 3826-3838 doi:10.1021/ic061129y
Comba, Peter, Martin, Bodo, Prikhod`ko, Alexander, Pritzkow, Hans, Rohwer, Heidi (2005) Structural variation in the copper(II) complexes with a tetradentate bis-6-methylpyridine-substituted bispidine ligand. Comptes Rendus Chimie, 8 (9). 1506-1518 doi:10.1016/j.crci.2005.03.003
Comba, Peter, Knoppe, Stefan, Martin, Bodo, Rajaraman, Gopalan, Rolli, Claudio, Shapiro, Brett, Stork, Timon (2008) Copper(II)-Mediated Aromaticortho-Hydroxylation: A Hybrid DFT and Ab Initio Exploration. Chemistry - A European Journal, 14 (1). 344-357 doi:10.1002/chem.200700865
Comba, Peter, Kerscher, Marion, Lawrance, Geoffrey A., Martin, Bodo, Wadepohl, Hubert, Wunderlich, Steffen (2008) Stable Five- and Six-Coordinate Cobalt(III) Complexes with a Pentadentate Bispidine Ligand. Angewandte Chemie International Edition, 47 (25). 4740-4743 doi:10.1002/anie.200800515
Atanasov, Mihail, Busche, Christoph, Comba, Peter, El Hallak, Fadi, Martin, Bodo, Rajaraman, Gopalan, van Slageren, Joris, Wadepohl, Hubert (2008) Trinuclear {M1}CN{M2}2Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII) Are Single Molecule Magnets Predictable?. Inorganic Chemistry, 47 (18) 8112-8125 doi:10.1021/ic800556c
Atanasov, Mihail, Comba, Peter, Helmle, Stefan, Müller, Dennis, Neese, Frank (2012) Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes. Inorganic Chemistry, 51 (22) 12324-12335 doi:10.1021/ic3016047
Comba, Peter, Martin, Bodo, Muruganantham, Amsaveni, Straub, Johannes (2012) Structure, Bonding, and Catecholase Mechanism of Copper Bispidine Complexes. Inorganic Chemistry, 51 (17) 9214-9225 doi:10.1021/ic3004917
Comba, Peter, Martin, Bodo, Sanyal, Avik (2013) An efficient fluctuating charge model for transition metal complexes. Journal of Computational Chemistry, 34 (18). 1598-1608 doi:10.1002/jcc.23297
Comba, Peter, Lampeka, Yaroslav D., Prikhod'ko, Alexander I., Rajaraman, Gopalan (2006) Determination of the Solution Structures of Melamine-Based Bis- and Tris-Macrocyclic Ligand Copper(II) Complexes. Inorganic Chemistry, 45 (9) 3632-3638 doi:10.1021/ic052124o
Comba, Peter, Daumann, Lena, Lefebvre, Julie, Linti, Gerald, Martin, Bodo, Straub, Johannes, Zessin, Thomas (2009) Mono- and Dinuclear Copper(II) and Iron(II) Complexes of a Tetradentate Bispidine-diacetate Ligand. Australian Journal of Chemistry, 62 (10). 1238pp. doi:10.1071/ch09321
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 17, 2025 17:26:26
Go to top of page