Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes
2010 (English)In: Journal of Structural Chemistry, ISSN 0022-4766, E-ISSN 1573-8779, Vol. 51, no 5, 817-823 p.Article in journal (Refereed) Published
The quantum chemical DFT method with the B3LYP hybrid functional in 6-31++G(d,p) and 6-311+G(d,p) basis sets is used to calculate the equilibrium geometric parameters of different conformations of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and its substituted form ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3'-acetic acid applied in the synthesis of indoline and some other sensitizing dyes for solar cells. The thermodynamic parameters of four conformers and their synthesis reactions are calculated. The effect of substituents on the thermodynamic stability of the studied isomers is shown.
Place, publisher, year, edition, pages
2010. Vol. 51, no 5, 817-823 p.
indoline dyes, rhodanine, birhodanines, density functional theory, enthalpy of formation
IdentifiersURN: urn:nbn:se:kth:diva-27678DOI: 10.1007/s10947-010-0126-8ISI: 000284428100003ScopusID: 2-s2.0-78649483166OAI: oai:DiVA.org:kth-27678DiVA: diva2:380552
FunderSwedish e‐Science Research Center
QC 201012212010-12-212010-12-202012-05-22Bibliographically approved