Cerium (III) Complexes Modeling with Sparkle/PM3

Alfredo Mayall Simas, Ricardo Oliveira Freire, and Gerd Bruno Rocha

Lecture Notes in Computer Science, 2007, 4488 (2), pp 312-318

Example:

tris(oxydiacetato)-cerium(iii), CCDC: HURRAN

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Ricardo O. Freire and Alfredo M. Simas

Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023

Supplementary information available.

Example:

tetrakis(6,6,6-trifluoro-2,2-dimethyl-3,5-hexanedionato)-cerium(iii), CCDC: NOJTAH

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart

J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341

Supplementary information available.

Example:

tris(2,2':6',2''-Terpyridine)-cerium(iii), CCDC: XONYAA

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

Example:

tris(2,2':6',2''-Terpyridine)-cerium(iii), CCDC: XONYAA

Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes

Ricardo O. Freire, Nivan B. da CostaJr., Gerd B. Rocha, and Alfredo M. Simas

J. Phys. Chem. A, 2006, 110 (17), pp 5897–5900

Supplementary information available.

Example:

(triethylenetetra-aminehexa-acetato)-lanthanum(iii), CCDC: XALSOS

Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3

Nivan B. da Costa, Jr., Ricardo O. Freire, Alfredo M. Simas, and Gerd B. Rocha

J. Phys. Chem. A, 2007, 111 (23), pp 5015–5018

Supplementary information available.

Example:

(N,N'-Dibenzyl-diaza-18-crown-6)-tris(isothiocyanato)-lanthanum(iii), CCDC: XERCAY

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Ricardo O. Freire and Alfredo M. Simas

Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023

Supplementary information available.

Example:

triaqua-(ethylenediaminetetra-acetato-N,N',O,O',O'',O''')-lanthanum(iii), CCDC: ZAMHEA

Spectroscopic properties and design of highly luminescent lanthanide coordination complexes

G. F. de Sá, O. L. Malta, C. de Mello Donegá, A. M. Simas, R. L. Longo, P. A. Santa-Cruz, and E. F. da Silva Jr.

Coordination Chemistry Reviews, Volume 196, Issue 1, January 2000, Pages 165-195.

Excerpt from the article: