MNDO and ab initio Calculations of Methyl 2-Lithioisobutyrate and Its Solvates and Aggregates

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Title:MNDO and ab initio Calculations of Methyl 2-Lithioisobutyrate and Its Solvates and Aggregates
Creators:
Dybal, Jiří
Kříž, Jaroslav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 59, 8, pp. 1699-1708

Abstract

<p><i>Ab initio</i> and semiempirical (MNDO) molecular orbital calculations are reported of the energies, charge distributions, and geometries of methyl 2-lithioisobutyrate (LIMIB) used as a model of the propagation centre in the anionic polymerization of (meth)acrylates. Two stable forms energetically not very differing were found, one being near to the enolate, the other nearer to the keto form, both at the MNDO and 6-31G** levels. Stabilization energies and geometries of the dimer, trimer, and tetramer aggregates of LIMIB and of its solvates with dimethyl ether molecules were calculated at the MNDO level. These results agree with our earlier experimental findings obtained with the tetrahydrofuran solutions of LIMIB.

Title:MNDO and ab initio Calculations of Methyl 2-Lithioisobutyrate and Its Solvates and Aggregates
Creators:
Dybal, Jiří
Kříž, Jaroslav
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:59
Number:8
Page Range:pp. 1699-1708
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19941699UNSPECIFIED
ID Code:593
Item Type:Article
Deposited On:06 Feb 2009 17:02
Last Modified:06 Feb 2009 16:02

Citation

Dybal, Jiří; Kříž, Jaroslav (1994) MNDO and ab initio Calculations of Methyl 2-Lithioisobutyrate and Its Solvates and Aggregates. Collection of Czechoslovak Chemical Communications, 59 (8). pp. 1699-1708. ISSN 0010-0765

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