586 research outputs found
The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limit ab initio results and thermochemical analysis
The heats of formation of haloacetylenes are evaluated using the recent W1
and W2 ab initio computational thermochemistry methods. These calculations
involve CCSD and CCSD(T) coupled cluster methods, basis sets of up to spdfgh
quality, extrapolations to the one-particle basis set limit, and contributions
of inner-shell correlation, scalar relativistic effects, and (where relevant)
first-order spin-orbit coupling. The heats of formation determined using W2
theory are: \hof(HCCH) = 54.48 kcal/mol, \hof(HCCF) = 25.15 kcal/mol,
\hof(FCCF) = 1.38 kcal/mol, \hof(HCCCl) = 54.83 kcal/mol, \hof(ClCCCl) = 56.21
kcal/mol, and \hof(FCCCl) = 28.47 kcal/mol. Enthalpies of hydrogenation and
destabilization energies relative to acetylene were obtained at the W1 level of
theory. So doing we find the following destabilization order for acetylenes:
FCCF ClCCF HCCF ClCCCl HCCCl HCCH. By a combination of W1
theory and isodesmic reactions, we show that the generally accepted heat of
formation of 1,2-dichloroethane should be revised to -31.80.6 kcal/mol, in
excellent agreement with a very recent critically evaluated review. The
performance of compound thermochemistry schemes such as G2, G3, G3X and CBS-QB3
theories has been analyzed.Comment: Mol. Phys., in press (E. R. Davidson issue
Fractionated 131I anti-CEA radioimmunotherapy: effects on xenograft tumour growth and haematological toxicity in mice
Dose fractionation has been proposed as a method to improve the therapeutic ratio of radioimmunotherapy (RIT). This study compared a single administration of 7.4 MBq 131I-anti-CEA antibody given on day 1 with the same total activity given as fractionated treatment: 3.7 MBq (days 1 and 3), 2.4 MBq (days 1, 3, and 5) or 1.8 MBq (days 1, 3, 5, and 8). Studies in nude mice, bearing the human colorectal xenograft LS174T, showed that increasing the fractionation significantly reduced the efficacy of therapy. Fractionation was associated with a decrease in systemic toxicity as assessed by weight, but did not lead to any significant decrease in acute haematological toxicity. Similarly, no significant decrease in marrow toxicity, as assessed by colony-forming unit assays for granulocytes and macrophages (CFUgm), was seen. However, there was a significant depression of CFUgm counts when all treated animals were compared with untreated controls, suggesting that treatment did suppress marrow function. In conclusion, in this tumour model system, fractionated RIT causes less systemic toxicity, but is also less effective at treating tumours
- …