General Equation to Estimate the Physicochemical Properties of Aliphatic Amines.

Changes in various physicochemical properties () of aliphatic amines (including primary, secondary, and tertiary amines) can be roughly divided into nonlinear () and linear () changes. In our previous paper, nonlinear and linear change properties of noncyclic alkanes all were correlated with four parameters, , , ΔAOEI, and ΔAIMPI, indicating number of carbon atoms, sum of carbon number effects, average odd-even index difference, and average inner molecular polarizability index difference, respectively. To date, there has been no general equation to express changes in the properties of substituted alkanes.

Study on the Mechanism of Ru-Catalyzed Cyclization of Aromatic Amides with Allylphosphine Oxides.

The mechanism of Ru-catalyzed cyclization of aromatic amides with allylphosphine oxides is studied by density functional theory calculation (DFT). The results show that, first, a 5-membered Ru ring intermediate is formed by N-H and C-H diprotons via the concerted metalation-deprotonation mechanism (CMD) and then the allylphosphine oxide is inserted through the ring-extending reaction to form a 7-membered ring intermediate. Next, reduction elimination is followed via intramolecular hydrogen transfer isomerization.

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes.

Changes in various physicochemical properties ( ) of noncyclic alkanes can be roughly classified as linear and nonlinear changes. In our previous study, the NPOH equation was proposed to express nonlinear changes in the properties of organic homologues. Until now, there has been no general equation to express nonlinear changes in the properties of noncyclic alkanes involving linear and branched alkane isomers.

General Equation to Express Changes in the Physicochemical Properties of Organic Homologues.

Changes in various physicochemical properties ( ) of organic compounds with the number of carbon atoms () can be roughly divided into linear and nonlinear changes. To date, there has been no general equation to express nonlinear changes in the properties of organic homologues. This study proposes a general equation expressing nonlinear changes in the physicochemical properties of organic homologues, including boiling point, viscosity, ionization potential, and vapor pressure, named the "NPOH equation", as follows: = where α and β are adjustable parameters, and represents the property of the starting compound (pseudo-value at = 1) of each homologue.

Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the NMR spectra of salen-type Schiff base.

Salen-type Schiff bases are a kind of important compounds and are widely used. In order to explore the effect of alkyl groups and substituents attached to aromatic ring on the chemical shifts, 63 title compounds were synthesized. Their H NMR and C NMR spectra were obtained; and the effects of the alkyl chain length and substituents on the chemical shifts (δ (CHN), δ (CHN), δ (OH), and δ (COH)) were studied.

Relationship Investigation between C(sp)-X and C(sp)-X Bond Energies Based on Substituted Benzene and Methane.

The C-X bonds of organic compounds between group X and a saturated or unsaturated carbon atom differ in bond energy. To identify the causes of variation is of great significance in terms of bond nature understanding and bond energy estimation. In this paper, the electronegativity χ[X] of group X was calculated by the "valence electron equalized electronegativity" method.

Effects of single bond-ion and single bond-diradical form on the stretching vibration of C=N bridging bond in 4,4'-disubstituted benzylidene anilines.

Fifty-seven samples of model compounds, 4,4'-disubstituted benzylidene anilines, p-X-ArCH=NAr-p-Y were synthesized. Their infrared absorption spectra were recorded, and the stretching vibration frequencies νC=N of the C=N bridging bond were determined. New stretching vibration mode was proposed by means of the analysis of the factors affecting νC=N, that is there are mainly three modes in the stretching vibration of C=N bond: (I) polar double bond form C=N, (II) single bond-ion form C(+)-N(-) and (III) single bond-diradical form C-N.

Thermodynamic diagnosis of the properties and mechanism of dihydropyridine-type compounds as hydride source in acetonitrile with "Molecule ID Card".

A series of 45 dihydropyridine-type organic compounds as hydride source were designed and synthesized. The thermodynamic driving forces (defined as enthalpy changes or redox potentials in this work) of the dihydropyridines to release hydride anions, hydrogen atoms (hydrogen for short), and electrons in acetonitrile, the thermodynamic driving forces of the radical cations of the dihydropyridines to release protons and hydrogens in acetonitrile, and the thermodynamic driving forces of the neutral pyridine-type radicals of the dihydropyridines to release electron in acetonitrile were determined by using titration calorimetry and electrochemical methods. The rates and activation parameters of hydride transfer from the dihydropyridines to acridinium perclorate, a well-known hydride acceptor, were determined by using UV-vis absorption spectroscopy technique.