1985
DOI: 10.3891/acta.chem.scand.39b-0123
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The Crystal and Molecular Structure of 3-Isopropyl-5-phenylrhodanine.

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Cited by 8 publications
(6 citation statements)
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“…The same kind of bisected conformation was found in the crystal structure of 3-isopropyl-5-phenylrhodanine. 21 By analogy with 3-isopropyl-⌬ 4 -1,3thiazoline-2-thiones, 22 the free energy barrier for A → B exchange in 3-isopropyl-5-phenylrhodanine can be estimated to be at least 10 kcal mol −1 . Still, the 1 H NMR resonances of this compound in dichloromethane-d 2 solution did not show any perceptible broadenings down to −90°C.…”
Section: Crystal Structures and Conformationsmentioning
confidence: 99%
“…The same kind of bisected conformation was found in the crystal structure of 3-isopropyl-5-phenylrhodanine. 21 By analogy with 3-isopropyl-⌬ 4 -1,3thiazoline-2-thiones, 22 the free energy barrier for A → B exchange in 3-isopropyl-5-phenylrhodanine can be estimated to be at least 10 kcal mol −1 . Still, the 1 H NMR resonances of this compound in dichloromethane-d 2 solution did not show any perceptible broadenings down to −90°C.…”
Section: Crystal Structures and Conformationsmentioning
confidence: 99%
“…The electronic structure and tautomerism of rhodanines have been studied experimentally and theoretically by two groups [1,2]. In addition, modeling has been performed on rhodanines using various approximate methods (see, e.g., [3][4][5]). Among the quantum mechanical methods used have been PPP-SCF-CI, CNDO/2, MINDO/3, ~Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana.…”
Section: Introductionmentioning
confidence: 99%
“…MNDO, AM1, PM3, and ab initio with basis sets as large as 4-31G(d/S) [1][2][3][4]. In addition, the molecular mechanics method in CHEMLAB-II has been tried on an ylidene rhodanine [5].…”
Section: Introductionmentioning
confidence: 99%
“…A series of sodium dithiocarbamate salts, Na[ 1 a–e ], was prepared in almost quantitative yield from the exothermic reaction of carbon disulfide with primary amines in diethyl ether in the presence of sodium hydroxide, Equation 1 [28] . The use of an excess of isopropylamine led to the ammonium dithiocarbamate [NH 3 i Pr][ 1 b ], Equation [29] …”
Section: Resultsmentioning
confidence: 99%
“…Synthesis and characterization of isopropylammonium N‐isopropyldithiocarbamate, [NH 3 i Pr][S 2 CNH i Pr] ([NH 3 i Pr][1 b]) [29] …”
Section: Methodsmentioning
confidence: 99%