Quantum-Chemical Study of the Reactivity in Anionic Polymerization. 1. The Effect of the Polarity of Medium and Alkali Metal Cations on the Rate of Propagation Reaction

1979 ◽  
Vol 12 (3) ◽  
pp. 418-421 ◽  
Author(s):  
Stanislav Miertuš ◽  
Ondrej Kysel' ◽  
Pavol Májek
Keyword(s):  
Alkali Metal ◽  
Anionic Polymerization ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Metal Cations ◽  
Chemical Study ◽  
Alkali Metal Cations

Quantum Chemical Calculations and Experimental Evidence for O-Bonding of Carbon Monoxide to Alkali Metal Cations in Zeolites

1999 ◽  
Vol 103 (23) ◽  
pp. 4839-4846 ◽  
Author(s):  
P. Ugliengo ◽  
E. Garrone ◽  
A. M. Ferrari ◽  
A. Zecchina ◽  
C. Otero Areán
Keyword(s):  
Carbon Monoxide ◽  
Alkali Metal ◽  
Experimental Evidence ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Cations ◽  
Alkali Metal Cations

Quantum chemical study of the interaction between selenium analog of methimazole as an anti-thyroid drug and metal cations

2014 ◽  
Vol 25 (6) ◽  
pp. 1635-1645 ◽  
Author(s):  
Hossein Roohi ◽  
Mahjoubeh Jahantab ◽  
Parya Fakour ◽  
Minoo Rouhi
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Metal Cations ◽  
Chemical Study ◽  
Selenium Analog

Association of radical anions with alkali metal cations; II. Quantum-chemical study of the associates of glyoxal, nitrobenzene and fluorenone with lithium

1980 ◽  
Vol 45 (2) ◽  
pp. 351-359 ◽  
Author(s):  
Stanislav Miertuš ◽  
Ondrej Kyseľ ◽  
Pavol Mach
Keyword(s):  
Experimental Data ◽  
Quantum Chemical ◽  
Hyperfine Splitting ◽  
Ion Pairs ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Radical Anions ◽  
Alkali Metal Cations ◽  
Conjugated Molecules ◽  
Energy Ratios

Some radical anions (glyoxal, fluorenone and nitrobenzene) were investigated by the modified LHP method. The calculated effects of cations (in ion pairs) and the effect of the polarity of the medium on energy ratios, conformation, hyperfine splitting constants and electronic spectra in the systems agree well with the available experimental data. It seems that the proposed modified LHP method can be useful in the study of ion-radical systems derived from larger conjugated molecules.

NMR and Quantum-Chemical Study on the Structure of Ester Enolate−Aluminum Alkyl Complexes as Models of the Active Center in the Anionic Polymerization of Methacrylates in Toluene

1999 ◽  
Vol 32 (25) ◽  
pp. 8340-8349 ◽  
Author(s):  
Bardo Schmitt ◽  
Helmut Schlaad ◽  
Axel H. E. Müller ◽  
Bernd Mathiasch ◽  
Susanne Steiger ◽  
...  
Keyword(s):  
Active Center ◽  
Anionic Polymerization ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Aluminum Alkyl ◽  
Alkyl Complexes ◽  
Ester Enolate
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