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DTSTART:20070311T020000
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UID:61d0922f-89d0-4d6b-a78b-9ebb91bb4313.234464@calendar.missouristate.edu
CREATED:20240227T145345Z
LAST-MODIFIED:20240227T145345Z
LOCATION:Meyer Library\, Duane G. 101
SUMMARY:Chemistry &amp; Biochemistry Seminar: "A nucleation journey with polyo
 xovanadate-alkoxide clusters"
DESCRIPTION:By: Dr. Pere Miro - University of South Dakota\n\n\nAbstract\n
 \n\nPolyoxovanadate-alkoxide clusters are a class of electroactive specie
 s with redox properties that can be tuned during their synthesis. However
 \, their nucleation mechanism and structure-redox relationships remain la
 rgely unknown\, thus limiting the rational design of new species with spe
 cific redox properties. Here\, we present our research group's journey in
  the computational exploration of the nucleation pathways and redox prope
 rties of various polyoxovanadate-alkoxide hexameric species such as [(VV6
 -nVIVnO6)(O)(O-CH3)12]n\, transition metal functionalized [(VV5-nVIVnO5)(
 O-CH3)12(O)(M-Cl)]m (with M=Fe\, Co\, Ti\, Zr\, or Hf)\, and cyclic [(VIV
 6O6)(O-R)12] with R=-CH3\, -CH2-CH3\, -(CH2)2-CH3\, and -CH(CH3)2 species
 . Modern density functional theory methodologies were used to study the n
 ucleation intermediates and evaluate the redox potentials of polyoxovanad
 ate-alkoxide species. Furthermore\, we benchmarked our density functional
  theory calculations against domain-based local pair natural orbital coup
 led cluster calculations\, DLPNO-CCSD(T). We validated the applicability 
 of this methodology to polyoxovanadate-alkoxides. These studies will brin
 g us closer to understanding the structure-redox relationships of POV-alk
 oxides and identifying new synthetic targets with improved redox properti
 es.
X-ALT-DESC;FMTTYPE=text/html:&lt;html&gt;&lt;head&gt;&lt;title&gt;&lt;/title&gt;&lt;/head&gt;&lt;body&gt;&lt;p&gt;By
 : Dr. Pere Miro - University of South Dakota&lt;/p&gt;\n&lt;p&gt;&lt;b&gt;&lt;span&gt;Abstract&lt;/s
 pan&gt;&lt;/b&gt;&lt;/p&gt;\n&lt;p&gt;&lt;span&gt;Polyoxovanadate-alkoxide clusters are a class of e
 lectroactive species with redox properties that can be tuned during their
  synthesis. However\, their nucleation mechanism and structure-redox rela
 tionships remain largely unknown\, thus limiting the rational design of n
 ew species with specific redox properties. Here\, we present our research
  group's journey in the computational exploration of the nucleation pathw
 ays and redox properties of various polyoxovanadate-alkoxide hexameric sp
 ecies such as [(V&lt;sup&gt;V&lt;/sup&gt;&lt;sub&gt;6-n&lt;/sub&gt;V&lt;sup&gt;IV&lt;/sup&gt;&lt;sub&gt;n&lt;/sub&gt;O&lt;su
 b&gt;6&lt;/sub&gt;)(O)(O-CH&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;12&lt;/sub&gt;]&lt;sub&gt;n&lt;/sub&gt;\, transition me
 tal functionalized [(V&lt;sup&gt;V&lt;/sup&gt;&lt;sub&gt;5-n&lt;/sub&gt;V&lt;sup&gt;IV&lt;/sup&gt;&lt;sub&gt;n&lt;/sub
 &gt;O&lt;sub&gt;5&lt;/sub&gt;)(O-CH&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;12&lt;/sub&gt;(O)(M-Cl)]&lt;sup&gt;m&lt;/sup&gt;&amp;nbsp
 \;(with M=Fe\, Co\, Ti\, Zr\, or Hf)\, and cyclic [(V&lt;sup&gt;IV&lt;/sup&gt;&lt;sub&gt;6&lt;
 /sub&gt;O&lt;sub&gt;6&lt;/sub&gt;)(O-R)&lt;sub&gt;12&lt;/sub&gt;] with R=-CH&lt;sub&gt;3&lt;/sub&gt;\, -CH&lt;sub&gt;2
 &lt;/sub&gt;-CH&lt;sub&gt;3&lt;/sub&gt;\, -(CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;-CH&lt;sub&gt;3&lt;/sub&gt;\, an
 d -CH(CH&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;&amp;nbsp\;species. Modern density functiona
 l theory methodologies were used to study the nucleation intermediates an
 d evaluate the redox potentials of polyoxovanadate-alkoxide species. Furt
 hermore\, we benchmarked our density functional theory calculations again
 st domain-based local pair natural orbital coupled cluster calculations\,
  DLPNO-CCSD(T). We validated the applicability of this methodology to pol
 yoxovanadate-alkoxides. These studies will bring us closer to understandi
 ng the structure-redox relationships of POV-alkoxides and identifying new
  synthetic targets with improved redox properties.&lt;/span&gt;&lt;span&gt;&lt;/span&gt;&lt;/p
 &gt;&lt;/body&gt;&lt;/html&gt;
DTSTART;TZID=America/Chicago:20240306T153500
DTEND;TZID=America/Chicago:20240306T162500
SEQUENCE:0
URL:https://chemistry.missouristate.edu/Seminars.htm
CATEGORIES:Public,Alumni,Current Students,Faculty,Future Students,Staff
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