DFT study of five-membered ring PAHs
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...
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The absolute total cross-section (TCS) for electron scattering from isoxasole, (CH)3NO, molecule has been measured using the linear transmission technique for impact energies ranging from 1 to 400 eV. The measured TCS energy dependence appears typical for highly polar targets; over whole energy range applied, the magnitude of TCS generally decreases as the energy increases. Some narrow features...
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Under basic conditions 4,5,12,13-tetraacetyl[2.2]paracyclophane (9) cyclizes by a double aldol condensation to provide the two aldols 12 and 15 in a 3:7 ratio. The structures of these compounds were obtained from X-ray structural analysis, spectroscopic data, and mechanistic considerations. On acid treatment 12 is dehydrated to a mixture of the condensed five-membered [2.2]paracyclophane deriva...
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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,...
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To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...
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ژورنال
عنوان ژورنال: Planetary and Space Science
سال: 2020
ISSN: 0032-0633
DOI: 10.1016/j.pss.2018.09.003