Properties of the correlated electronic states of pyrene and hydrogenated pyrene

Approximate calculations are reported on pyrene within the PPP model Hamiltonian using a novel restricted CI scheme which employs both molecular orbital and valence bond techniques. Also reported are detailed full CI results of the PPP model on 2,7-dihydropyrene obtained using the valence bond method. Spectral studies, charge and spin density calculations in ground and excited states, and ring current calculations in the ground state of the molecules are presented. In pyrene, the calculated excitation energies are in good agreement with experiment. The closed structure pi-conjugated molecule pyrene appears to show smaller distortions from the ground state geometry compared with the open structure pi-conjugated molecule 2,7-dihydropyrene. The ground state equilibrium structure of 2,7-dihydropyrene can be viewed as two hexatriene molecules connected by a vinyl crosslink, as is evident from bond order and ring current calculations. This is consistent with the only Kekule resonant structure possible for this molecule.

Effect of antimony addition on the thermal and electrical-switching behavior of bulk Se-Te glasses

The thermal properties and electrical-switching behavior of semiconducting chalcogenide SbxSe55-xTe45 (2 <= x <= 9) glasses have been investigated by alternating differential scanning calorimetry and electrical-switching experiments, respectively. The addition of Sb is found to enhance the glass forming tendency and stability as revealed by the decrease in non-reversing enthalpy Delta H-nr. and an increase in the glass-transition width Delta T-g. Further, the glass-transition temperature of SbxSe55-xTe45 glasses, which is a measure of network connectivity, exhibits a subtle increase, suggesting a meager network growth with the addition of Sb. The crystallization temperature is also observed to increase with Sb content. The SbxSe55-xTe45 glasses (2 <= x <= 9) are found to exhibit memory type of electrical switching, which can be attributed to the polymeric nature of network and high devitrifying ability. The metallicity factor has been found to dominate over the network connectivity and rigidity in the compositional dependence of switching voltage. which shows a profound decrease with the addition of Sb.

Latency, Power and Performance Trade-offs in Network-on-Chips by Link Microarchitecture Exploration

This paper presents a power, latency and throughput trade-off study on NoCs by varying microarchitectural (e.g. pipelining) and circuit level (e.g. frequency and voltage) parameters. We change pipelining depth, operating frequency and supply voltage for 3 example NoCs - 16 node 2D Torus, Tree network and Reduced 2D Torus. We use an in-house NoC exploration framework capable of topology generation and comparison using parameterized models of Routers and links developed in SystemC. The framework utilizes interconnect power and delay models from a low-level modelling tool called Intacte[1]1. We find that increased pipelining can actually reduce latency. We also find that there exists an optimal degree of pipelining which is the most energy efficient in terms of minimizing energy-delay product.

Conformational flexibility in androgenic steroids - the structure of a new form of (+)-17-beta-hydroxy-19-nor-4-androsten-3-one (19-nortestosterone), c18h26o2

The structure and conformation of a second crystalline modification of 19-nortestosterone has been determined by X-ray methods. M r = 274, monoclinic P2 l, a=9.755(2), b= 11.467(3), c= 14.196(3)/L fl=101.07(2) ° , V=1558.4 (8) A 3, Z=4, Ox= I. 168 g cm -3, Mo Ka, 2 = 0.7107 ,/k, ~ = 0.80 cm -l, F(000) = 600, T= 300 K. R = 0.060 for 2158 observed reflections. The two molecules in the asymmetric unit show significant differences in the A-ring conformation from that of the previously reported form of the title compound [Precigoux, Busetta, Courseille & Hospital (1975). Acta Cryst. B31, 1527-1532]. The l a,2fl-half-chair conformation of the A ring increases its conformational freedom compared with testosterone.

A polarized, twisted, ethylene: structure of methyl 2-(1,3-dimethyl-2-imidazolidinylidene)-3-oxobutyrate dihydrate, C10H16N2O3.2H2O

Mr = 248, monoclinic, P21/n, a = 12.028 (2), b=7.168(2), c= 15.187(5)A, fl=91.88(2) °, Z= 4, V= 1308.6,~3, Din= 1.26, Dx= 1.263 Mgm -3, 2 (Cu Ka) = 1.5418 .A, g = 0.86 mm -1, F(000) = 536, T= 293 K. Final R = 5.6% for 2120 observed reflexions. Owing to the push-pull effect, the C=C bond distance is as long as 1.464 (2)/k with the twist angle about the bond 62.6.

Push-pull ethylenes: the structures of 3-(2-imidazolidinylidene)-2,4-pentanedione (I), C8H12N2O2, and 3-(1,3-dimethyl-2-imidazolidinylidene)-2,4-pentanedione trihydrate (II), C10H16N2O2.3H2O

(I): Mr= 168, triclinic, P1, Z=2, a= 5.596 (2), b = 6.938 (3), c = 10.852 (4) A, ~t= 75.64 (3), fl= 93.44 (3), ),= 95.47 (3) °, V= 406.0A 3, Din= 1.35 (by flotation using carbon tetrachloride and n-hexane), D x= 1.374 Mg m -3, g(Mo Kct, 2 = 0.7107 A) = 1.08 cm -l, _F(000) = 180, T= 293 K. (II): Mr= 250, triclinic, P1, Z= 2, a = 7.731(2), b=8.580(2), c=11.033(3)A, a= 97-66 (2), fl= 98.86 (2), y= 101.78 (2) °, V= 697.5 A 3, D m = 1.18 (by flotation using KI solution), Dx= 1.190Mgm -3, g(MoKa, 2=0.7107A)= 1.02 cm -1, F(000) = 272, T= 293 K. Both structures were solved by direct methods and refined to R = 4.4% for 901 reflexions for (I) and 5.7% for 2001 reflexions for (II). The C=C bond distances are 1.451 (3) A in (I) and 1.468 (3)A in (II), quite significantly longer than the C=C bond in ethylene [1.336 (2).~; Bartell, Roth, Hollowell, Kuchitsu & Young (1965). J. Chem. Phys. 42, 2683-2686]. The twist angle about the C=C bond in (II) is 72.9 (5) ° but molecule (I) is essentially planar, the twist angle being only 4.9 (5) ° .

Justifying threshold voltage definition for undoped body transistors through ``crossover point'' concept

Two different definitions, one is potential based and the other is charge based, are used in the literatures to define the threshold voltage of undoped body symmetric double gate transistors. This paper, by introducing a novel concept of crossover point, proves that the charge based definition is more accurate than the potential based definition. It is shown that for a given channel length the potential based definition predicts anomalous change in threshold voltage with body thickness variation while the charge based definition results in monotonous change. The threshold voltage is then extracted from drain current versus gate voltage characteristics using linear extrapolation, transconductance and match-point methods. In all the three cases it is found that trend of threshold voltage variation support the charge based definition.

Transmission loss analysis of rectangular expansion chamber with arbitrary location of inlet/outlet by means of Green's functions

Transmission loss of a rectangular expansion chamber, the inlet and outlet of which are situated at arbitrary locations of the chamber, i.e., the side wall or the face of the chamber, are analyzed here based on the Green's function of a rectangular cavity with homogeneous boundary conditions. The rectangular chamber Green's function is expressed in terms of a finite number of rigid rectangular cavity mode shapes. The inlet and outlet ports are modeled as uniform velocity pistons. If the size of the piston is small compared to wavelength, then the plane wave excitation is a valid assumption. The velocity potential inside the chamber is expressed by superimposing the velocity potentials of two different configurations. The first configuration is a piston source at the inlet port and a rigid termination at the outlet, and the second one is a piston at the outlet with a rigid termination at the inlet. Pressure inside the chamber is derived from velocity potentials using linear momentum equation. The average pressure acting on the pistons at the inlet and outlet locations is estimated by integrating the acoustic pressure over the piston area in the two constituent configurations. The transfer matrix is derived from the average pressure values and thence the transmission loss is calculated. The results are verified against those in the literature where use has been made of modal expansions and also numerical models (FEM fluid). The transfer matrix formulation for yielding wall rectangular chambers has been derived incorporating the structural–acoustic coupling. Parametric studies are conducted for different inlet and outlet configurations, and the various phenomena occurring in the TL curves that cannot be explained by the classical plane wave theory, are discussed.

Photochemical reactions of organic crystals

Abstract is not available.

Gibbs energies of formation of rare earth oxysulfides

The standard Gibbs energy change accompanying the conversion of rare earth oxides to oxysulfides by reaction of rare earth oxides with diatomic sulfur gas has been measured in the temperature range 870 to 1300 K using the solid state cell: Pt/Cu+Cu2S/R2O2S+R2O3‖(CaO)ZrO2‖Ni+NiO, Pt where R=La, Nd, Sm, Gd, Tb, and Dy. The partial pressure of diatomic sulfur over a mixture of rare earth oxide (R2O3) and oxysulfide (R2O2S) is fixed by the dissociation of Cu2S to Cu in a closed system. The buffer mixture of Cu+Cu2S is physically separated from the rare earth oxide and oxysulfide to avoid complications arising from interaction between them. The corresponding equilibrium oxygen partial pressure is measured with an oxide solid electrolyte cell. Gibbs energy change for the conversion of oxide to the corresponding oxysulfide increases monotonically with atomic number of the rare earth element. Second law enthalpy of formation also shows a similar trend. Based on this empirical trend Gibbs energies of formation of oxysulfides of Pr, Eu, Ho, and Er are estimated as a function of temperature.

Reinvestigation of the structure of Feist's acid 3-methylene-trans-1,2-cyclopropanedicarboxylic acid

C6H604, Mr = 142, triclinic, P[, a = 4.842(1), b = 7.607(1), c = 9.168 (3) A, ~ = 98.41(2), fl = 99.89(2), y = 77.74(1) ° , V = 320.9/k 3, Z = 2, Dm= 1.45 (flotation), D x = 1.470 g cm -3, p(Mo Ktt, 2 = 0.7107 A) = 0.63 cm -~, F(000) = 148. The structure was solved by direct methods and refined to an R value of 0.038 for 723 intensity measurements. The geometrical changes in the cyclopropane ring are discussed in the light of substituent effects. In the crystal structure the carboxylic groups are disordered.

Propagation of ion-acoustic waves in a multi-component plasma

The authors derive the Korteweg-de Vries equation in a multicomponent plasma that includes any number of positive and negative ions. The solitary wave solutions are also found explicitly for the case of isothermal and non-isothermal electrons.

A fast method of comparing protein structures

Comparative studies on protein structures form an integral part of protein crystallography. Here, a fast method of comparing protein structures is presented. Protein structures are represented as a set of secondary structural elements. The method also provides information regarding preferred packing arrangements and evolutionary dynamics of secondary structural elements. This information is not easily obtained from previous methods. In contrast to those methods, the present one can be used only for proteins with some secondary structure. The method is illustrated with globin folds, cytochromes and dehydrogenases as examples.

A novel reaction of vic-diorganoboranes

Abstract is not available.