scholarly journals Improvements for a Fully Consistent Description of the New Semi-Empirical Vapor Density Model for Pure Compounds

2022 ◽  
pp. 113374
Author(s):  
Alexander Kud ◽  
Christophe Coquelet
Keyword(s):  
Density Model ◽  
Vapor Density ◽  
Consistent Description ◽  
Pure Compounds ◽  
Semi Empirical

scholarly journals A New Semi-Empirical Model for Saturated Vapor Density of Pure Compounds

2020 ◽  
Vol 65 (2) ◽  
pp. 577-590 ◽  
Author(s):  
Alexander Kud ◽  
Christophe Coquelet ◽  
Stefan Maixner
Keyword(s):  
Empirical Model ◽  
Saturated Vapor ◽  
Vapor Density ◽  
Pure Compounds ◽  
Semi Empirical

The selective complexation of adamantane nitriles by tungsten pentacarbonyl

1996 ◽  
Vol 74 (1) ◽  
pp. 107-113 ◽  
Author(s):  
Valerie J. Jefford ◽  
Melbourne J. Schriver ◽  
Michael J. Zaworotko
Keyword(s):  
Crystal Structure ◽  
Key Words ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Pure Compounds ◽  
Semi Empirical ◽  
Oxygen Atoms ◽  
Selective Complexation

Adamantyl-1,3,4-oxathiazol-2-one is usually prepared as a mixture with 1-adamantanecarbonitrile. To separate these two compounds the mixture is reacted with thf•W(CO)5, which selectively forms a complex with the nitrile. The resulting mixture can then be readily separated into pure compounds by sublimation. Characterization data are presented, including the X-ray crystal structure of the nitrile complex, which can be prepared directly from the reaction of the adamantyl nitrile and thf•W(CO)5. (Crystal data for C16H15NO5W: orthorhombic, space group Pmcn, a = 10.5869(19) Å, b = 14.0622(22) Å, c = 23.342(4) Å, V = 3475.0(11) Å, Z = 8, R = 0.042.) The nitrile can be recovered from the complex by reaction with P(C6H5)3 followed with separation by sublimation. The reaction of the related 1-cyano-3-(1,3,4-oxathiazol-2-on-5-yl)-adamantane with thf•W(CO)5 yields a complex in which the site of coordination is shown spectroscopically to be the nitrile moiety. Semi-empirical calculations at the PM3 level indicate that the oxathiazolone heterocycle may be a poor ligand due to the influence of the exo- and endo-cyclic oxygen atoms. Key words: oxathiazolone, nitrile, tungsten, complexation, selectivity, adamantane.not available

Semi-empirical evaluation of Sr-Ar difference potentials

1986 ◽  
Vol 47 (7) ◽  
pp. 1149-1154
Author(s):  
Le Quang Rang ◽  
D. Voslamber
Keyword(s):  
Empirical Evaluation ◽  
Difference Potentials ◽  
Semi Empirical
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