Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Anna E. Anastasi"'
The electronic structure, based on DFT calculations, of a range of FeIV=O complexes with two tetra- (L1 and L2) and two isomeric pentadentate bispidine ligands (L3 and L4) is discussed with special emphasis on the relative stability of the two possib
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c63efede7a0fef2b5ef5a6fea809abbf
https://ora.ox.ac.uk/objects/uuid:62415851-c377-4504-a7b2-3341f34684cc
https://ora.ox.ac.uk/objects/uuid:62415851-c377-4504-a7b2-3341f34684cc
Publikováno v:
Coordination Chemistry Reviews. 253:795-816
The development and application of molecular mechanics methods which include an explicit treatment of d-electron effects are reviewed. The origins of the authors’ ligand field molecular mechanics (LFMM) method are traced from Hitchman's simple expr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b86ac0a8420479e6b124fe9ae12a8b01
https://doi.org/10.1016/j.ccr.2008.06.018
https://doi.org/10.1016/j.ccr.2008.06.018
Autor:
John E. McGrady, Anna E. Anastasi, Paul H. Walton, John R. Lindsay Smith, Wickramarachchi M.C. Sameera
Publikováno v:
Inorganica Chimica Acta. 361:1079-1086
Density functional theory suggests that the formal 2-electron oxidation of sulfides, RR′S, to sulfoxides, RR2′ S {double bond, long} O by the model MnV{double bond, long}O catalyst, [(TACN)MnV O(OH)2]+, proceeds in two quite distinct 1-electron s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0ef22c7a227f619d65b048a8cfbebc1
https://doi.org/10.1016/j.ica.2007.08.009
https://doi.org/10.1016/j.ica.2007.08.009
Autor:
Robert J. Deeth, Anna E. Anastasi
Publikováno v:
Journal of chemical theory and computation. 5(9)
Molecular modeling of coordination complexes continues to present challenges for force field methods. Implicit or explicit treatment of the significant d electron effects is mandatory. Ligand field molecular mechanics is designed for coordination com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8982388fc75c35bfd2107e54f1263642
https://pubmed.ncbi.nlm.nih.gov/26616617
https://pubmed.ncbi.nlm.nih.gov/26616617
Publikováno v:
European Journal of Inorganic Chemistry. 2007:65-73
Density functional theory has been used to explore the mechanism of hydrogen peroxide decomposition when coordinated to a bispidone iron(II) complex. Two quite distinct pathways are identified, one involving O–O bond homolysis followed by a “rebo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e657897dbc05b7384ddf1df077a3866a
https://doi.org/10.1002/ejic.200600786
https://doi.org/10.1002/ejic.200600786
Autor:
Nicola J. Farrer, Hui-Chung Tai, Robert J. Deeth, Peter J. Sadler, Guy J. Clarkson, Anna E. Anastasi, Yao Zhao
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 18(34)
Diazido Pt(IV) complexes are inert stable prodrugs that can be photoactivated to produce Pt(II) species with promising anticancer activity. Our studies of the photochemistry of Pt(IV) complexes, [Pt(X)(2) (Y)(2) (Z)(2) ](0/-1) (X=N-ligands (NH(3) , p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1b03765e1f6ad8b36a128f24a1c0f92
https://pubmed.ncbi.nlm.nih.gov/22807241
https://pubmed.ncbi.nlm.nih.gov/22807241
Publikováno v:
Journal of the American Chemical Society. 132(20)
The discovery of new coordination complexes that can support spin crossover (SCO) or light-induced excited spin state trapping (LIESST) could be radically improved by better computational tools. While methods such as density functional theory (DFT) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f69be3301fe8ca4fa8903e80b1237272
https://pubmed.ncbi.nlm.nih.gov/20433207
https://pubmed.ncbi.nlm.nih.gov/20433207
Ligand field torque: a π-type electronic driving force for determining ligand rotational preferences
Publikováno v:
Dalton Transactions. :6007
Transition metal complexes with triply-degenerate T ground states are formally Jahn-Teller active but do not usually display the significant bond length distortions familiar from their E ground state counterparts like d(9) Cu(II). The electronic 'asy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39f91854f9e97a6c255354ee0b532693
https://doi.org/10.1039/b905154f
https://doi.org/10.1039/b905154f
Publikováno v:
European Journal of Inorganic Chemistry; Jan2007, Vol. 2007 Issue 1, p65-73, 9p