Browsing by Subject "Vibrational frequencies"
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Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
( Elsevier , 2010 , Article)The charge transfer (CT) interaction between iodine and 2,3-diaminopyridine (DAPY) has been thoroughly investigated via theoretical calculations. A Hartree–Fock, 3-21G level of theory was used to optimize and calculate the ...