The NiII, HgIIand CuIIcomplexes of 12-membered-ring mixed-donor macrocycles
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چکیده
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Steric effects on the Singlet–Triplet Energy Gaps of Seven Membered Ring silylenes, R2C6H6Si
With the aim of recognizing the steric effects on the silylenic R2C6H6Si structures, DFT calculationsare carried out on 8 structures of R2C6H6Si (where R is hydrogen (H), methyl (Me), isopropyl (i-pro),and tert-butyl (tert-Bu)). These species are at either triplet (t) or singlet (s) states. Singlet–tripletenergy separations ( Me (20.32) > t-Bu (15.92).all singlet states of R2C6H6Si, are more st...
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In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. I...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section C Crystal Structure Communications
سال: 2000
ISSN: 0108-2701
DOI: 10.1107/s0108270100003942