Empirical and ab initio computation of thermochemical parameters of amino acids: V. Non-canonical L-amino acids

Using a set of computational methods, we have evaluated the basic thermochemical characteristics of the ten non-canonical L-amino acids, other than α-acids.     

Empirical and ab initio computation of the thermochemical parameters of amino acids: I. Monoamino carbonic acids and monoamino dicarbonic acids and their amides

Using different computation methods main thermochemical characteristics of ten standard L-α-amino acids of monoamino carbonic and monoamino dicarbonic series were obtained.     

The thermochemical characteristics of vaporization and formation of organic three-coordinate arsenic derivatives

The experimental data on the enthalpies of vaporization and formation of more than 30 three-coordinate arsenic derivatives of various structures were collected and analyzed. The group contributions of arsenic-containing fragments to the enthalpies of vaporization and formation were calculated. This opens up the possibility of calculating the fundamental thermochemical characteristics of a wide range of As(III) derivatives by the additive scheme.     

Calculation of Fundamental Thermochemical Parameters of Phosphoranes by the Additivity Scheme

Using the additivity scheme, experimental enthalpies of vaporization and formation of phosphoranes were analyzed, group contributions to the enthalpies of vaporization and formation were determined, and thermochemical parameters of five-coordinate phosphorus derivatives were calculated.     

The enthalpies of formation and sublimation of amino acids and peptides

The experimental enthalpies of formation of L-amino acids and peptides were analyzed using the additive scheme and group contributions. Group contributions to the enthalpies of formation were calculated (increment denotations corresponded to the Benson-Buss symbols). The thermochemical characteristics of a wide range of amino acids and their derivatives were calculated.     

Empirical and <Emphasis Type="Italic">ab initio</Emphasis> calculations of thermochemical parameters of amino acids: III. Non-standard amino acids: Monoaminomonocarboxylic,monoaminodicarboxylic, and diaminomonocarboxylic acids

The main thermochemical parameters of sixteen non-standard L-α-amino acids of monoaminomonocarboxylic, monoaminodicarboxylic, and diaminomonocarboxylic series were calculated using complex computational methods.     

Empirical and ab initio calculations of thermochemical parameters of aminoacids: II. Diaminomonocarboxylic acids,hydroxyamino acids,thioamino acids,and heterocyclic amino(imino) acids

With the use of a complex of calculation methods the basic thermochemical characteristics of ten standard L-α-amino acids of diaminomonocarboxylic, hydroxyaminomonocarboxylic, and thioaminomonocarboxylic series as well as of a series of heterocyclic amino(imino)carboxylic acids were calculated.     

Polynomial Dependence for the Calculation of Vaporization Enthalpies of Organophosphorus Compounds

Enthalpies of vaporization of organic phosphorus compounds are related to the normal-pressure boiling points through a polynomial dependence. Each class of organophosphorus compounds is characterized by its own specific parameters of the general dependence. The polynomial dependences may be used for the calculation of vaporization enthalpies of organophosphorus compounds with different modes of phosphorus coordination.     

Calculations of the enthalpies of combustion of organic compounds by the additive scheme

The enthalpies of combustion of more than 200 organic compounds were analyzed. Group contributions to Δ_c H ^o were calculated and used to estimate the enthalpies of combustion of a wide range of organic substances of various classes.

     

Heats of combustion for L-α-amino acids

The heats of combustion for series of L-α-amino acids of different composition were analyzed using an additivity scheme. Group contributions were calculated, and these data were used to calculate the heats of combustion for 50 L-α-amino acids.