<b>ELECTRONIC EFFECTS AT α-POSITION OF DIVALENT FIVE-MEMBERED RING CARBENES: SINGLET-TRIPLET ENERGIES THROUGH DFT CALCULATIONS</b>
نویسندگان
چکیده
منابع مشابه
Singlet-Triplet Energy Splitting of Divalent Five-Membered Ring NI2C2H2C (M = N,P, As and Sb)
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...
متن کاملSteric 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...
متن کاملsteric 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...
متن کاملElectronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)
Electronic effects were investigated on the singlet–triplet energy gaps of divalent unsaturated seven- membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) at B3LYP/6-311++G** level. All the triplet states of R2C6H6C were more stable than the related the singlet states while all the singlet states of R2C6H6M (M= Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) were more stable than th...
متن کاملThe Influence of Various Solvents on Energetic Property and Stability in C5H4 Divalent Five-Membered Ring: A DFT Studies
By using density functional theory (DFT) in B3LYP/6-311++G(d, p) level of theory and conductor-like polarizable continuum modem (CPCM) we examined solvent effects on energy levels in C 5 H 4 for both singlet and triplet states. For this purpose, different solvents, such as gaseous and aqueous solvents, Diethyl ether, Nitro methane, DMSO, Acetonitrile, Methanol, Ethanol, Acetone, Dichloroethane,...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Ethiopia
سال: 2009
ISSN: 1011-3924
DOI: 10.4314/bcse.v23i1.21314