Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

1988 ◽  
Vol 153 (2-3) ◽  
pp. 147-152 ◽  
Author(s):  
Ludwik Adamowicz
Keyword(s):  
Relative Stability ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Ccsd Method

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

1988 ◽  
Vol 89 (1) ◽  
pp. 360-366 ◽  
Author(s):  
Brent H. Besler ◽  
Gustavo E. Scuseria ◽  
Andrew C. Scheiner ◽  
Henry F. Schaefer
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Ccsd Method

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

1987 ◽  
Vol 139 (2) ◽  
pp. 134-139 ◽  
Author(s):  
Timothy J. Lee ◽  
Gustavo E. Scuseria ◽  
Julia E. Rice ◽  
Andrew C. Scheiner ◽  
Henry F. Schaefer
Keyword(s):  
Configuration Interaction ◽  
Coupled Cluster ◽  
Double Excitation

scholarly journals Spectrophotometric investigation of the Fe(III)-disulphonate hydroquinone complex

2005 ◽  
Vol 70 (4) ◽  
pp. 651-659
Author(s):  
Mirjana Obradovic ◽  
Snezana Mitic ◽  
Snezana Tosic ◽  
A.N. Pavlovic
Keyword(s):  
Stability Constant ◽  
Spectrophotometric Method ◽  
Calibration Curve ◽  
Relative Stability ◽  
Time Stability ◽  
Acid Media ◽  
Influence Of Temperature ◽  
Complex Dependence ◽  
Indigo Blue

Iron(III) form an indigo-blue complex with the disulphonated product of hydroquinone (K2S2Hy) in acid media with an absorption maxima at 600 nm. The time stability of the complex, dependence of the complex absorbance on pH and the influence of temperature and solvent were followed on the basis of spectrophotometric measurements. Using the Job, mole ratio and Henry?Franck?Ostwald methods, the composition and relative stability constant of this complex, in 80 vol.% ethanol as solvent, were determined (1:1;log??293 = 3.37). A new spectrophotometric method for the determination of iron has been developed and the calibration curve is linear in the concentration range from0.65 to 6.45 ?g cm-3. The effects of foreign ions on the determination of iron were investigated in order to assess the selectivity of the method. The method was applied for the determination of Fe(III) in the natural juice of beet.

Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient

2021 ◽  
pp. 131669
Author(s):  
Alexander V. Belyakov ◽  
Vitalii A. Losev ◽  
Anatolii N. Rykov ◽  
Igor F. Shishkov ◽  
Vladimir V. Kuznetsov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Coupled Cluster ◽  
Gas Phase Electron Diffraction

Evaluation of Color Additives Using a Differential Scanning Calorimeter

1970 ◽  
Vol 53 (2) ◽  
pp. 244-249
Author(s):  
Daniel M Marmion
Keyword(s):  
Melting Point ◽  
Moisture Content ◽  
Differential Scanning Calorimeter ◽  
Relative Stability ◽  
Heat Of Fusion ◽  
Permanent Record ◽  
Natural Color ◽  
Sensitive Tool ◽  
Similar Information

Abstract DSC is a rapid and sensitive tool for the determination of the melting point, moisture content, purity, and heat of fusion of certifiable colors. The relative stability and the identification of the colorants may also be deduced from the thermograms. The procedures outlined require only a few milligrams of sample and provide a permanent record. Attempts to obtain similar information for natural color additives were unsuccessful due to the inability to obtain reproducible thermograms.

Determination of the relative stability of the two gauche and anti-configurations in the synthesis of new β-aminophosphonate esters: theoretical studies

2013 ◽  
Vol 40 (8) ◽  
pp. 2703-2719
Author(s):  
Sayyed Mostafa Habibi-Khorassani ◽  
Malek Taher Maghsoodlou ◽  
Fatemeh Ghodsi ◽  
Nurollah Hazeri ◽  
Mohammad Amin Kazemian ◽  
...  
Keyword(s):  
Relative Stability ◽  
Theoretical Studies
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