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131.
Jayaraman Chandrasekhar Prem K. Mehrotra Sankaran Subramanian Periyakaruppan T. Manoharan 《Theoretical chemistry accounts》1979,52(4):303-310
Three valence-only schemes based on the Roby version of NDDO MO theory, which differ only in the core-valence treatment and the choice of the basis set, have been applied to the study of molecules containing first-row atoms. Orbital energies, charge distribution, dipole moments, field gradients, and a few other one-electron molecular properties are calculated to satisfactory accuracy. The schemes appear unreliable in the prediction of barriers to internal rotation in molecules, presumably due to errors in the core contribution to the total energy. An alternative treatment is suggested. 相似文献
132.
Crystals of ethidium bromide (2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide) monohydrate are monoclinic,a = 9·577,b = 10·698,c = 20·242 Å, = 106·34 °,Z = 4, space groupP21/c. The structure was determined with CuK. diffractometer data by direct methods, and was refined by full-matrix least-squares methods toR = 0·058 for 2151 observed reflexions.The phenanthridinium ring is slightly non-planar; the phenyl ring makes an angle of 97 ° with the mean plane of the phenanthridine ring, and the ethyl group is rotated about the N-C bond 84 ° out of the mean plane. One of the amino nitrogen atoms has a pyramidal and the other a planar configuration. Only three of the six active hydrogen atoms participate in a hydrogen-bonding scheme, which involves the pyramidal nitrogen atom, the water molecule and the bromide ion. The phenanthridine rings of two molecules related by a centre of symmetry are separated by 3·50 Å.E.S. and J.T. thank the National Research Council of Canada for financial support, and the University of British Columbia Computing Centre for assistance; C.E.B. thanks the U.S. Public Health Service for support under research grant DE-02670. 相似文献
133.
The spin density distributions in the radical anions of nitrobenzene and some para substituted nitrobenzenes are calculated using the unrestricted Hatree-Fock formalism of Amos and Snyder. A parameter scheme which gives satisfactory account of the electronic transitions and molecular ionisation potentials of substituted benzenes (nitrobenzene, toluene, aniline, benzaldehyde and benzonitrile) is used for spin density calculations of the nitro radical anions. The importance of spin densities on neighbouring atoms on the hyperfine splitting of nitrogen atom is discussed. It is seen that although Karplus-Fraenkel theory gives a better estimate of14N splitting constant, the simple McConnell-type of relation is approximately valid for the nitro group-nitrogen. The--parameters for use with unrestricted Hartree-Fock spin densities for the prediction of nitrogen hyperfine couplings in nitro, amino and cyano groups are summarised.
Zusammenfassung Die Spindichteverteilungen in den Radikalanionen des Nitrobenzols und einiger parasubstituierter Nitrobenzole werden mit Hilfe des UHF-Formalismus von Amos und Snyder berechnet. Zur Ermittlung der Spindichte der nitroaromatischen Radikalanionen wird ein Parameterschema benutzt, das zufriedenstellende Darstellung der Elektronenübergänge und der molekularen Ionisationspotentiale von substituierten Benzolen (Nitrobenzol, Toluol, Anilin, Benzaldehyd, Benzonitril) gestattet. Der Einfluß der Spins von benachbarten Atomen auf die Hyperfeinaufspaltung des Stickstoffatoms wird diskutiert. Es zeigt sich, daß zur näherungsweisen Beschreibung des Stickstoffs der Nitrogruppe eine einfache Gleichung des McCornell-Typs ausreicht, wenn auch die Karplus-Fraenkel-Theorie eine bessere Abschätzung der14N-Aufspaltungskonstanten ermöglicht. Die --Parameter, die zur Voraussage der Stickstoff-Hyperfeinkopplung in Nitro-, Amino- und Cyanogruppen mit Hilfe der UHF-Spindichten erforderlich sind, werden zusammengestellt.相似文献
134.
135.
Siva Rama Krishnan Balaji Devarajan Mutharasu Subramani Shanmugan N. Sankara Subramanian Kulathu Ramanathan 《Ionics》2010,16(4):351-360
LiSmxMn2–xO4 samples were synthesized via co-precipitation technique. The structural properties of the synthesized materials were studied
using X-ray diffraction analysis and it confirmed the cubic spinel structure for all the compounds. The lattice parameter
of LiMn2O4 was observed to be 8.2347 Ǻ and it decreased with Sm3+ concentration, due to the shrinkage in cell volume aided by higher binding energy between Sm-O bond. The SEM micrographs
were analyzed using Image processing software (Image-J) to ascertain the pore and grain properties. The microwave synthesis
had been observed to control the bulk grain formation and had yielded lesser porous and nanoparticles. The particle size distributions
obtained through photocross correlation laser diffraction analysis had shown that LiMn2O4 with 60 nm and Sm-doped compounds with ∼30 nm, respectively. The cyclic voltammetry studies had revealed the decrease in
electrocatalytic behavior in the initial cycle for compounds doped with Sm3+ ion. The initial capacities of LiMn2O4, LiSm0.05Mn1.95O4 and LiSm0.10Mn1.90O4 substituted compounds were observed to be 134.87 mAhg−1, 132.22 mAhg−1 and 126.41 mAhg−1, respectively. The cells were simulated using 1D model namely Dualfoil5.1 program. The simulated results coincide well with
the measured results. The cycle life studies reveal 93% capacity retention of samarium-0.05-doped samples when compared with
78.4% of the LiMn2O4. 相似文献
136.
137.
We present a new mixed-integer programming (MIP) approach to study certain retail category pricing problems that arise in
practice. The motivation for this research arises from the need to design innovative analytic retail optimization techniques
at Oracle Corporation to not only predict the empirical effect of price changes on the overall sales and revenue of a category, but also to prescribe
optimal dynamic pricing recommendations across a category or demand group. A multinomial logit nonlinear optimization model
is developed, which is recast as a discrete, nonlinear fractional program (DNFP). The DNFP model employs a bi-level, predictive
modeling framework to manage the empirical effects of price elasticity and competition on sales and revenue, and to maximize
the gross-margin of the demand group, while satisfying certain practical side-constraints. This model is then transformed
by using the Reformulation–Linearization Technique in tandem with a sequential bound-tightening scheme to recover an MIP formulation
having a relatively tight underlying linear programming relaxation, which can be effectively solved by any commercial optimization
software package. We present sample computational results using randomly generated instances of DNFP having different constraint
settings and price range restrictions that are representative of common business requirements, and analyze the empirical effects
of certain key modeling parameters. Our results indicate that the proposed retail price optimization methodology can be effectively
deployed within practical retail category management applications for solving DNFP instances that typically occur in practice. 相似文献
138.
Role of aspartic acid in collagen structure and stability: A molecular dynamics investigation 总被引:3,自引:0,他引:3
Raman SS Parthasarathi R Subramanian V Ramasami T 《The journal of physical chemistry. B》2006,110(41):20678-20685
A molecular dynamics (MD) simulation study has been carried out to understand the stability of the triple helical collagen models. The calculations show that the presence of the aspartic acid residue in different positions leads to the local variation in the structure. Analyses of root-mean-square deviation (RMSD), radial distribution function (RDF), puckering effect, dihedral angle variation, hydrogen bond (H-bond), and conformational changes during molecular dynamics simulation reveal that the local perturbation in the sequences, increase in chain flexibility due to removal of five membered rings in the collagen by aspartic acid, change of intermolecular H-bonding pattern, and differences in the association of water are mainly influencing the nature of stabilization of collagen by aspartic acid. 相似文献
139.
140.