DPT—

Rail, H.T., C.J. Thompson, H.J. Coleman and R.L. Hopkins (1972), "Sulfur compounds in crude oil". Bureau of Mines Bull. No. 659. Distributed by National Technical Information Service (NTIS), US Dpt of Commerce, Springfield, VA. 

Riazi, M.R. (1979), "Prediction of thermophysical properties of petroleum fractions". Ph. D. Thesis, Dpt of Chem. Eng., The Pennsylvania State University, PA. 

To solve the Kohn-Sham equations a number of different approaches and strategies have been proposed. One important way in which these can differ is in the choice of basis set for expanding the Kohn-Sham orbitals. In most (but not all) DPT programs for calculating the properties of molecular systems (rather than for solid-state materials) the Kohn-Sham orbitals are expressed as a linear combination of atomic-centred basis functions ... 

Dew-point Temperature (DPT). DPT is the temperature at which the condensation of water vapor in a space begins for a given state of humidity and pressure as the temperature is reduced. It is the temperature corresponding to saturation (100% rh) for a given absolute humidity at constant pressure. 

Institute of metallurgy, Ural division of Russian Academy of Sciences Amundsen st., 101, Yekaterinburg 620016, Russia, shun ural.ru -Urals State Technical University - UPI Mira st., 19, Yekaterinburg 620002, Russia, pupyshev dpt.ustu.ru... 

Figure 11,13 Bond dissociation curve for unrestricted DPT methods...

The DPT methods are not particularly accurate, although for this specific problem the B3PW91 method gives a reasonably good result. 

DPT calculations confirmed the experimental findings that 2-ZnCl-l,3-oxazole 21 prefers a closed-ring structure while the corresponding 2-Li-l,3-oxazole 22 is not stable and prefers an acyclic structure (Scheme 17) [98CEJ814]. NBO analyses showed that the orbital of the C—M (M = Li, Zn) bond is -hybridized in the Zn... 

The vibrational spectrum of 1,4-dioxin was studied at the MP2 and B3-LYP levels in combination with the 6-3IG basis set [98JST265]. The DPT results tend to be more accurate than those obtained by the perturbational approach. The half-chair conformation of 4//-1,3-dioxin 164 was found to be more stable than the corresponding conformations of 3,4-dihydro-1,2-dioxin 165,3,6-dihydro-1,2-dioxin 166, and of 2,3-dihydro-1,4-dioxin 167 (Scheme 114) [98JCC1064, 00JST145]. The calculations indicate that hyperconjugative orbital interactions contribute to its stability. 

Danishefsky s diene 154 DBFOX 232 dendrimers 229 DPT calculations 308 diacetone glucose derived-titanium(IV) 178 diastereoselectivity 216 diazo compounds 242 diazoalkane cycloadditions 278 diazoalkanes 213, 231 (R,R)-4,6-dibenzofurandiyl-2,2 -bis(4-phenylox-azoline) 250... 

DPTS-di-pentamethylene thiuram tetrasulfide TDD-thiodiazoIe derivative NC-fatty acid amide amine B-18-special curative DOTG-dior-tho-tolyl guanidine peroxide 14/40-dicumyI peroxide TAC-triallyl cyanurate. 

In the carbon-14 expts, HMX/RDX product was isolated qualitatively, separated Into its components, and each component assayed for carbon-14 beta radioactivity using a liquid scintillation counting technique (Ref 11). DPT-l4C was isolated as an intermediate product from the reaction mixt and similarly radioassayed. For the nitrogen-15 tagged AN expts, HMX and RDX were assayed mass spectrometrically for i5N/i4N ratios from which atom %1SN contents were calcd. In die course of these expts, each tagged species was added initially and also at subsequent stages of the reaction process. The important observations and results are summarized as ... 

During the first stage in the addition of reactants and aging, all of the original Hexamine and p-CH20 is consumed and DPT is the major product isolated. The quantity of DPT isolated is approx doubled when p-CH20 is included. 

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