International Journal of Inorganic Chemistry / 2009 / Article / Tab 2

Research Letter

Exchange Interaction in Complex Bis[(1,3-Dithiole-2-Thione-4,5-Dithiolato)-di-(Carbonyl)-Cyclopentadienyl Iron(II)]

Table 2

Values of electron bond energies of some core levels of triplet (ground) state of complex ( 𝐈 ), E t o t a l (LS) - E t o t a l (HS) = 𝟎 . 𝟎 πŸ“ πŸ• πŸ’ in hartree (a. u), LS: low spin state, HS: high spin state.

Calcul.Exper. [19]

FeE1s 256.1007 (A), 256.1007 (B)β€”
FeE2s 30.0389 (A), 30.0389 (B)31.037
FeE3s 3.4522 (A); 3.4521 (B)3.351
FeE2 p 3 / 2 25.9199 (A); 25.9199 (B); 2 5 . 9 9 9 a
FeE3p 2.1989 (B); FeE3p 2.1989 (B)1.944
ES1s 88.9466 (B); 88.9466 (A)β€”
ES2s 7.9441 (B); 7.9441 (A)β€”
ES2p 5.9715 (A); 5.9715 (B) 5 . 9 7 9 b
O1s 19.2317 (B); 19.2317 (A)19.535
C1s 10.3257 ( A ) c 10.3257 ( B ) c 1 0 . 6 2 0 d
C1s 10.3006 ( B ) e 10.3006 ( A ) e 1 0 . 4 9 9 f

a [ F e ( C 5 H 5 ) 2 ] , b ( P h 4 P ) [ F e ( N O ) { S 2 C 2 ( C N ) 2 } 2 ] , c c a r b o n of the carbonyl group, d [ F e ( C O ) 5 ] , e c a r b o n C 5 H 5 βˆ’ , f [ F e ( C 5 H 5 ) 2 ] .

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