Analysis of chemical constituents of essential oil in purple magnolia leaves by gas chromatography-mass spectrometry

The essential oil in purple magnolia leaves was extracted by steam distillation approaches. The oil obtained was dried with anhydrous magnesium sulfate. According to the analysis of gas chromatography/mass spectrometry, more than 40 peaks were separated and 32 compounds were identified. The identified constituents represent 95% of the peak area of the essential oil. The main compounds were germacrene-D, santolina triene, caryophyllene, 1,3,7-octatriene, 3,7-dimethyl, and camphene, etc.

Recent development of tip modification techniques in chemical force microscope

A review is given on the recent development of scanning probe microscope (SPM) tip modification techniques for chemical force microscope, including the preparation and application of SPM tip modified by self-assembled monolayer, atomic force microscope (AFM) tip modified by biological molecule, scanning tunneling microscope tip modified by electrochemical method, AFM tip modified by carbon nanotube.

Chemical bond properties of REBa2Cu3O7 and its Mossbauer spectroscopy

By using the average bond-gap model, the chemical bond properties of REBa2Cu3O7 were calculated. The calculated covalencies for Cu(1)-O and Cu(2)-O bonds in REBa2Cu3O7 compounds are 0.41 and 0.28 respectively. Mossbauer isomer shifts of Fe-57 doped in EuBa2Cu3O7-x and Sn-119 doped in YBa2Cu3O7-x were calculated by using the chemical surrounding factor, h, defined by covalency and electronic polarizability. The valence states and sites of Fe-57 in EuBa2Cu3O7 and Sn-119 in YBa2Cu3O7-x were identified.

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines is performed. The topological, geological and electronic descriptors are generated. To reduce the variables, the best subsets of the descriptors are obtained by using leaps-and-bounds regression analysis. The model is achieved using multiple regression with satisfactory results.

Calculation of chemical bond parameters in RBa2Cu4O8(R = Dy,Ho,Er,Tm,Yb) and Y2Ba4Cu7O14.3

Chemical bond parameters in RBa2Cu4O8(R = Dy, Ho, Er, Tm, Yb) and Y2Ba4Cu7O14.3 were calculated by using complex chemical bond theory. The results indicated that the bond covalency in CuO chain was larger than that in CuO2 plane. For metal atoms, the bond covalency of five coordinated case was larger than that of six coordinated case.

Application of acetone and dimethyl ether chemical ionization reagent gases to structural analysis

Acetone and dimethyl ether( DME) have been shown to be reagent gases of exceptional utitlity and versatility for the characterization of a variety of class of organic compounds. The fragmentation mechanisms of the adduct product ions, formed by ion/molceule reaction of the substrate with the ionized gases, have been studied and substantiated by experiments with acetone-d(6) and DME-d(6).

Calculation of chemical bond parameters in La1-xCaxCrO3 (0.0 <= x <= 0.3)

The chemical bond parameters, that is, bond covalency, bond susceptibility, and macroscopic linear susceptibility of La1-xCaxCrO3 (x = 0.0, 0.1, 0.2, 0.3) has been calculated using a semiempirical method. This method is the generalization of the dielectric description theory proposed by Phillips, Van Vechten, Levine, and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. One is the bond valence sums (BVS) scheme, and the other is the equal-valence scheme. Both schemes suggest that for the title compounds bond covalency and bond susceptibility are mainly influenced by bond valence and are insensitive to the Ca doping level or structural change. Larger bond valences usually result in higher bond covalency and bond susceptibility. The macroscopic linear susceptibility increases (only slightly for BVS scheme) with the increasing Ca doping level. (C) 1999 John Wiley & Sons, Inc.

Chemical bond analysis of the correlation between crystal structure and nonlinear optical properties of complex crystals

Second order nonlinear optical (NLO) properties of single crystals with complex structures are studied, from the chemical bond viewpoint. Contributions of each type of constituent chemical bond to the total linearity and nonlinearity are calculated from the actual crystal structure, using the chemical bond theory of complex crystals and the modified bond charge model. We have quantitatively proposed certain relationships between the crystal structure and its NLO properties. Several relations have been established from the calculation. Our method makes it possible for us to identify, predict and modify new NLO materials according to our needs. (C) 1999 Elsevier Science B.V. All rights reserved.

Chemical environment code and measure of molecular similarity

A new scheme for the code of chemical environments of compounds is described in this paper, and three molecular similarity methods have been used to select nearest neighbors from four different types of probe compounds. One of the methods is based on the C-13 NMR spectra. The second method is based on the code of chemical environments and molecular topological index A(x). The third approach, i.e. the Tanimoto coefficient, is also based on the code of chemical environments, but not to use the topological index. Five nearest neighbors for each probe compound using these three molecular similarity methods were determined and taken from the database of 7309 structures. The results indicate that the scheme of the chemical environment code and the method for similarity measure of intermolecules suggested in this study are reasonable. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.