{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Olson AC"],"funding":["NIGMS NIH HHS"],"pagination":["17283-95"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4226531"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["43(46)"],"pubmed_abstract":["Herein, we have evaluated relative changes in M-S electronic structure and orbital mixing in Group 6 MS4(2-) dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as (1)A1 → (1)T2 transitions. For MoS4(2-), both solution-phase pre"],"journal":["Dalton transactions (Cambridge, England : 2003)"],"pubmed_title":["Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions."],"pmcid":["PMC4226531"],"funding_grant_id":["P41 GM103393","P41GM103393"],"pubmed_authors":["Batista ER","Daly SR","Olson AC","Martin RL","Scott BL","MacInnes MM","Boland KS","Keith JM","Kozimor SA"],"additional_accession":[]},"is_claimable":false,"name":"Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.","description":"Herein, we have evaluated relative changes in M-S electronic structure and orbital mixing in Group 6 MS4(2-) dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as (1)A1 → (1)T2 transitions. For MoS4(2-), both solution-phase pre","dates":{"release":"2014-01-01T00:00:00Z","publication":"2014 Dec","modification":"2025-07-02T03:04:26.713Z","creation":"2025-07-02T03:04:26.713Z"},"accession":"S-EPMC4226531","cross_references":{"pubmed":["25311904"],"doi":["10.1039/c4dt02302a"]}}