CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.     

Difference in micellar properties of sodium dodecyl sulfonate from sodium 4-decyl naphthalene sulfonate in D2O solution studied by 1H NMR relaxation and 2D NOESY

¹H chemical shift changes of sodium 4-decyl naphthalene sulfonate (SDNS) at 313 K show that its critical micellar concentration lies between 0.82 and 0.92 mmol/dm³, which is in the same range as that of the previous study at 298 K. The spin–lattice relaxation time, spin–spin relaxation time and two-dimensional nuclear Overhauser enhancement spectroscopy experiments give information about the structure of the SDNS micelle and the dynamics of the molecules in the micelle. The size of the SDNS micelle remains almost unchanged in the temperature range from 298 to 313 K as deduced by analyzing the self-diffusion coefficient. Special arrangement of the naphthyl rings of SDNS in the micelles affects the packing of these hydrophobic chains. The methylene groups of the alkyl chain nearest the naphthalene groups penetrate into the aromatic region, which results in a more tightly packed hydrophobic micellar core than that of sodium dodecyl sulfonate.     

Bis(pentafluorophenyl) disulfide as a hydrogen abstractor and an electron acceptor from the resulting radical intermediate

The pentafluorobenzenethiyl radical is an efficient hydrogen abstractor from an activated methylene or methine group and bis(pentafluorophenyl) disulfide is an efficient electron acceptor from the resulting radical intermediate. Thus benzyl-OTBS ether was easily converted into the corresponding pinacol, and 2-phenyl-1,3-dioxanes are converted into the monobenzoates of diols.     

Uniform persistence for nonautonomous and random parabolic Kolmogorov systems

The purpose of this paper is to investigate uniform persistence for nonautonomous and random parabolic Kolmogorov systems via the skew-product semiflows approach. It is first shown that the uniform persistence of the skew-product semiflow associated with a nonautonomous (random) parabolic Kolmogorov system implies that of the system. Various sufficient conditions in terms of the so-called unsaturatedness and/or Lyapunov exponents for uniform persistence of the skew-product semiflows are then provided. Among others, it is shown that if the associated skew-product semiflow has a global attractor and its restriction to the boundary of the state space has a Morse decomposition which is unsaturated or whose external Lyapunov exponents are positive, then it is uniformly persistent. More specific conditions are discussed for uniform persistence in n-species, particularly 3-species, random competitive systems.     

Horizontal lift of Ornstein-Uhlenbeck process over Riemannian path space

In this paper we give a representation formula for the heat semigroup on adapted vector fields by the horizontal lift of Ornstein-Uhlenbeck process over Riemannian path space.     

Solution 1H and 13C NMR of new chiral 1,4‐oxazepinium heterocycles and their intermediates from the reaction of 2,4‐pentanedione with α‐L‐amino acids and (R)‐(—)‐2‐phenylglycinol

The reaction of 2,4‐pentanedione ( 1 ) with (R)‐(—)‐2‐phenylglycine methyl ester ( 2 ), (R)‐(—)‐2‐phenylglycinol ( 3 ) and the proteinogenic amino acids (2S,3R)‐(—)‐2‐amino‐3‐hydroxybutyric acid (L ‐threonine) ( 4 ) and (R)‐(—)‐2‐amino‐3‐mercaptopropionic acid (L ‐cysteine) ( 5 ) methyl esters was investigated. The corresponding enamines 6 , 7 and 8 were isolated and characterized spectroscopically whereas 9 , which is unstable, was transformed in situ into 13 . Treatment of 7 , 8 and 9 with boron trifluoride etherate afforded the new [1,4]oxazepines 10 , 11 and [1,4]thiazepine ( 12 ) as their BF₃O^? salts. The structures of the enamines and their corresponding seven‐membered heterocycles were assessed by 1D and 2D NMR spectroscopy. Variable‐temperature experiments revealed different molecular mobility behavior among these heterocycles. Copyright © 2003 John Wiley & Sons, Ltd.     

On a stochastic hyperbolic integro-differential equation

In this paper we study an initial-boundary-value problem for a hyperbolic integro-differential equation with random memory and a random noise. We establish the existence, uniqueness and exponential stability of solutions. Our method consists of finite-dimensional approximation and energy estimates.     

A new joint model for longitudinal and survival data with a cure fraction

We develop a new joint cure rate model for longitudinal and survival data. The model allows for multiple longitudinal markers as well as a cure structure for the survival component based on the promotion time cure rate model, as described in Ibrahim et al. (Bayesian Survival Analysis, Springer, New York, 2001). Several characteristics and properties of the new model are discussed and examined. A real dataset from a melanoma clinical trial is given to demonstrate the methodology.     

Small zeros of quadratic forms with linear conditions

Given a quadratic form and M linear forms in N+1 variables with coefficients in a number field K, suppose that there exists a point in K^N+1 at which the quadratic form vanishes and all the linear forms do not. Then we show that there exists a point like this of relatively small height. This generalizes a result of D.W. Masser.     

A remark on the moduli field of a curve

We give a purely algebro-geometric proof of the fact that every nonsingular projective curve can be defined over a finite extension of its moduli field. This extends a result byWolfart [7] to curves over fields of arbitrary characteristic. Received: 30 November 2001