Relationship between the molecular structure of amino acids and dipeptides and thermal sublimation effects

This paper reports on our mass spectrometric study of sublimation of glycine and DL-alanyl-glycine (Ala-gly). The sublimation enthalpy of Ala-gly has been determined by generalization of the data obtained and the results of AM1 quantum-chemical calculations. A relationship has been found between the sublimation enthalpy (ΔH _subl), heat capacity (C _P), and the sum of bond lengths (Σn _i l _i ) in 17 α-amino acid and 9 dipeptide molecules. Correlations are suggested for evaluating ΔH _subl of amino acids and peptides.     

甲基丙烯酸三丁基锡和甲墓丙烯酸异戊酯共聚合参数的测定

有机锡聚合物兼具杀菌防腐的生物活性功能和一般高分子材料的结构功能，有着潜在的应用前景［１］。本工作应用Ｘ射线萤光光谱测定甲基丙烯酸三丁基锡（ＴＢＴＭ）和甲基丙烯酸异戊酯（ＩＰＭＡ）共聚物中锡的含量。方便，迅速地获得了该共聚物的组成，计算了ＴＢＴＭ和ＩＰＭＡ在四氢呋喃中，５５℃下共聚合的竞聚率，其结果分别为０．２９和０．２４。     

Correlations between topological features and physicochemical properties of molecules

The article reviews in brief, thede novo group additivity approach and, at length, the different topological approaches to obtain predictive and internally consistent correlations between various properties and structural features of molecules. The stress has mainly been on the molecular connectivity method. A new rational scheme for nomenclature of connectivity indices of different orders and types is introduced. The concept of the perturbation connectivity parameter developed by us recently has been applied to obtain correlations for molar refraction, boiling point, molar volume, heat of atomisation, heat of combustion, heat of vaporisation, magnetic susceptibility and critical constants of alkanes, alcohols and alkylbenzenes. A comparative study of various approaches reveals that the present perturbation topological approach has an edge over other similar methods.     

Characterization of Heterogeneous Catalysts by use of Test Reactions

The following report gives an overview on work done in the Catalysis Laboratory of the Department of Chemistry, National University of Singapore over the last 15 years (1989–2004). Much of this work can be described as “characterization of catalytically active surfaces through test reactions”. The methods, systems studied and the reactions that we evaluated will be described. The review will mostly concentrate on work from the authors’ laboratory, but other relevant work will also be cited.     

Electron capture detector performance parameters in view of the response presentation forms

Summary Four most frequently used presentation forms of the ECD response are described. Equations describing the dependence of the sensitivity, linearity and minimum detectable concentration of the ECD working under constant frequency mode of operation on the pulse period are derived from Wenthworth’s kinetic model for all four forms mentioned above. The forms presented are compared on the basis of equations derived. Results of the calculations are given and some predictions are experimentally tested for sulphur hexafluoride. Good agreement was found between the predicted and observed relationships. Presented at the 15th International Symposium on Chromatography, Nürnberg, October 1984     

Dielectric Relaxation Study of Liquids Having Chloro Group with Associated Liquids. I. Chlorobenzene with Methanol, Ethanol, and 1-Propanol

The complex permittivity for chlorobenzene–alcohol binary mixtures have been determined over the frequency range of 10 MHz to 20 GHz, at 15, 25, 35, and 45°C, using the time-domain reflectometry (TDR) method for 11 concentrations of each chlorobenzene–alcohol system. The alcohols used were methanol, ethanol, and 1-propanol. The values of static dielectric constant, relaxation time, the corresponding excess properties, the Redlich–Kister coefficients up to the third order, the Kirkwood correlation factor, and thermodynamic parameters of the mixtures have been determined. The excess permittivity is found to be negative for chlorobenzene–methanol and chlorobenzene–ethanol, whereas it is positive in the 1-propanol rich region. The excess inverse relaxation time is negative for all the systems studied here. The Kirkwood effective correlation factor increases with an increasing in the molecular size of the alcohol, but decreases with increasing temperature.     

Ion interaction approach to calculations of volumetric properties of aqueous multiple-solute electrolyte solutions

The ion interaction approach developed by Pitzer was used for the prediction of volumetric properties of mixed electrolyte solutions at 25°C based on parameters calculated from experimental data for single-solute electrolyte solutions. Such an approach was shown to be especially effective for application to the calculation of volumetric properties of natural hypersaline brines and of industrial electrolyte solutions of large complexity. The use of the latest recommended sets of volumetric ion interaction parameters for single electrolyte solutions and symmetrical mixing parameters for Na–K–Cl ion combinations considerably improved the precision of the density calculations of highly concentrated mixed electrolyte solutions and of various natural waters.     

Considerations on the recognition of the D1 receptor by agonists

Summary A model of the mechanism for recognition of the D1 receptor has been developed. Conformational analysis for 10 agonists from diverse chemical families was carried out as a first step toward the characterization of the bioactive form. First, maximum structural overlap of the features common to all ligands allowed a simple identification of the candidate bioactive form for each ligand. At a second level of characterization, steric and electronic properties were computed for all accessible structures to analyze those properties that may modulate receptor recognition.     

Molecular orbital study for Na, Mg, and Al adsorption on the Si (111) surface

We investigated the interactions between the Si(111) surface and the Na, Mg, and Al atoms using cluster model calculations. Calculations were performed at levels of complete-active-space self-consistent-field (CASSCF) and multi-reference singly and doubly excited configuration interaction (MRSDCI) calculations using the model core potential method. Our calculations revealed that the most favorable sites of Na, Mg, and Al adsorption on Si(111) are on top (T₁), bridge (B₂), and 3-fold filled (T₄) sites, respectively. The nature of chemical bonds between these metal atoms and the dangling bonds of the surface Si atoms are found to be essentially covalent.