Structures and stabilities of the donor–acceptor complexes HXPY (X=Al,B; Y=H,F, OH)

The optimized geometries, complexation energies, etc. of HXPY (X?=?Al, B; Y?=?H, F, OH) donor–acceptor complexes have been investigated at the B3LYP/6-311+G(d,p), MP2/6-311+G(d,p) and/or CCSD(T)/6-311+G(d,p) levels. The results show that HBPY (Y?=?H, F, OH) is more stable than the corresponding HAlPY (Y?=?H, F, OH), F (or OH) substitution on phosphorus results in decreasing complex stability, and the stronger the electron-attracting nature of the substitution atom, the more stable the complex. Moreover, the thermodynamic and kinetic properties of the formation reaction of these donor–acceptor complexes were also examined within the temperature range 200–800?K using the general statistical thermodynamics and Eyring transition state theory with Wigner correction. It is concluded that the formation of HBPY is thermodynamically favoured over that of the corresponding HAlPY, especially at low temperature, and is kinetically favoured over that of the relevant HAlPY (Y?=?H, F, OH), especially at high temperature.     

Carbon-13 Assignments and Revision of the Stereostructures of the Cadinanes 2-Hydroxy-8α-angeloyloxycalamenene and 2-Hydroxy-8α-hydroxycalamenene

The two known cadinanes 2-hydroxy-8α-hydroxycalamenene and 2-hydroxy-8α-angeloyloxycalamenene were isolated from a Louisiana population of Heterotheca subaxillaris.

Their ¹³C NMR spectra were fully assigned by the application of HETCOR, COLOC, COSY, NOESY and DEPT experiments. It was shown on the basis of NOESY experiments that both cadinanes require revision at the stereogenic centre C-7.     

Binding Study of Phenformin with Bovine Serum Album Using a Combined Technique of Equilibrium Dialysis with Flow-Injection Chemiluminescence Detection

ABSTRACT

The interaction between phenformin hydrochloride and bovine serum albumin (BSA) was investigated by the methods of chemiluminescence combined with equilibrium dialysis technique. A novel N-bromosuccinimide (NBS)–eosin Y (EY) chemiluminescence (CL) method was established for the determination of phenformin. The mechanism of this chemiluminescence system was proposed. Optimization studies were performed to determine the phenformin. Under the optimal conditions, the CL intensity was linear for a phenformin concentration over the range of 4.6 × 10^?8 to 5.0 × 10^?5 g/mL. The detection limit was 1.5 × 10^?8 g/mL. The data obtained by the present equilibrium dialysis–CL system were analyzed using the Klotz plot and the Scatchard analysis. The results showed that the Klotz plot and the Scatchard plot are linear with good correlation coefficient, indicating that the phenformin has only one type of binding site on BSA. The binding parameters were the number of the binding sites n (1.02) and the estimated association constant K (2.66 × 10⁴ L/mol). The chemiluminescence system combined with equilibrium dialysis developed in this work demonstrated its use for determination of interaction between drug and protein by using relatively simple instrument.     

偏最小二乘分光光度法同时测定镍基合金中的铈和钇

以对乙酰基偶氮氯膦（ＣＰＡｐＡ）为显色剂，研究了同时测定Ｃｅ和Ｙ的最佳条件，由于二者吸收光谱严重重叠，本文运用偏最小二乘法实现了Ｃｅ和Ｙ的同时测定，结果满意。     

Copper Tetrahydrosalen Complex Encapsulated in Zeolite Y： an Effective Heterogeneous Catalyst for the Oxidation of Cycloalkanes

In the last decade, encapsulation of transition metal complexes in zeolites and related materials has been paid much attention, because this type of materials could serve as functional mimic enzymes, possessing both homogeneous-catalysis and heterogeneous…     

Classification of small (0, 1) matrices

Denote by A_n the set of square (0, 1) matrices of order n. The set A_n, n ? 8, is partitioned into row/column permutation equivalence classes enabling derivation of various facts by simple counting. For example, the number of regular (0, 1) matrices of order 8 is 10160459763342013440. Let D_n, S_n denote the set of absolute determinant values and Smith normal forms of matrices from A_n. Denote by a_n the smallest integer not in D_n. The sets D₉ and S₉ are obtained; especially, a₉ = 103. The lower bounds for a_n, 10 ? n ? 19 (exceeding the known lower bound a_n ? 2f_n − 1, where f_n is nth Fibonacci number) are obtained. Row/permutation equivalence classes of A_n correspond to bipartite graphs with n black and n white vertices, and so the other applications of the classification are possible.     

Computing border bases

This paper presents several algorithms that compute border bases of a zero-dimensional ideal. The first relates to the FGLM algorithm as it uses a linear basis transformation. In particular, it is able to compute border bases that do not contain a reduced Gröbner basis. The second algorithm is based on a generic algorithm by Bernard Mourrain originally designed for computing an ideal basis that need not be a border basis. Our fully detailed algorithm computes a border basis of a zero-dimensional ideal from a given set of generators. To obtain concrete instructions we appeal to a degree-compatible term ordering σ and hence compute a border basis that contains the reduced σ-Gröbner basis. We show an example in which this computation actually has advantages over Buchberger's algorithm. Moreover, we formulate and prove two optimizations of the Border Basis Algorithm which reduce the dimensions of the linear algebra subproblems.     

Wavelet sparse approximate inverse preconditioners

We show how to use wavelet compression ideas to improve the performance of approximate inverse preconditioners. Our main idea is to first transform the inverse of the coefficient matrix into a wavelet basis, before applying standard approximate inverse techniques. In this process, smoothness in the entries ofA ⁻¹ are converted into small wavelet coefficients, thus allowing a more efficient approximate inverse approximation. We shall justify theoretically and numerically that our approach is effective for matrices with smooth inverses. Supported by grants from ONR: ONR-N00014-92-J-1890, and the Army Research Office: DAAL-03-91-C-0047 (Univ. of Tenn. subcontract ORA4466.04 Amendment 1 and 2). The first and the third author also acknowledge support from RIACS/NASA Ames NAS 2-96027 and the Alfred P. Sloan Foundation as Doctoral Dissertation Fellows, respectively. the work was supported by the Natural Sciences and Engineering Research Council of Canada, the Information Technology Research Centre (which is funded by the Province of Ontario), and RIACS/NASA Ames NAS 2-96027.     

High performance solution of the complex symmetric eigenproblem

Complex symmetric matrices often appear in quantum physics in the solution methods of partial differential equations such as the Schrödinger equation. We have recently introduced a new fast and efficient direct eigensolver for this problem in [4], and reported its performance in the eigenvalue calculation in [3]. In this paper, we further report on some benchmark tests for computing the full and partial eigenspectrum on a variety of super computing machines, i.e., the Cray J-932, the DEC Alfa 8400, and the SGI Power Challenge 8000 and 10000. We observe that in all cases the new algorithm is much faster than codes available in standard state of the art eigensolver packages such as LAPACK.