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Titolo:
An ab initio study on dilithiosulfoximines
Autore:
Muller, JFK; Batra, R;
Indirizzi:
Univ Basel, Inst Inorgan Chem, CH-4056 Basel, Switzerland Univ Basel Basel Switzerland CH-4056 an Chem, CH-4056 Basel, Switzerland Univ Basel, Inst Organ Chem, CH-4056 Basel, Switzerland Univ Basel BaselSwitzerland CH-4056 an Chem, CH-4056 Basel, Switzerland
Titolo Testata:
JOURNAL OF ORGANOMETALLIC CHEMISTRY
fascicolo: 1, volume: 584, anno: 1999,
pagine: 27 - 32
SICI:
0022-328X(19990710)584:1<27:AAISOD>2.0.ZU;2-D
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; DIPOLE-STABILIZED ANIONS; TIN LITHIUM EXCHANGE; C BOND ROTATION; X-RAY STRUCTURE; PHOSPHORUS(V)-STABILIZED CARBANIONS; PM3-MO CALCULATIONS; METHYL ANIONS; HARTREE-FOCK; SOLID-STATE;
Keywords:
ab initio calculations; dianions; gas phase structures; lithium; sulfoximines;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
79
Recensione:
Indirizzi per estratti:
Indirizzo: Muller, JFK Univ Basel, Inst Inorgan Chem, Spitalstr 51, CH-4056 Basel, Switzerland Univ Basel Spitalstr 51 Basel Switzerland CH-4056 Switzerland
Citazione:
J.F.K. Muller e R. Batra, "An ab initio study on dilithiosulfoximines", J ORGMET CH, 584(1), 1999, pp. 27-32

Abstract

The gas-phase structures of the dilithiosalts of (N-methyl)dimethylsulfoximine 1 were calculated by ab initio methods employing different levels of theory (HF, MP2, B3LYP and CBS). Three low-energy structures were found, with the 1,3-dilithiosulfoximine 2, a metalla spiro structure, as the most stable isomer. The second minimum 3 contains a alpha,alpha dilithio motif forming two four-membered rings with the heteroatoms on sulfur, whereas isomer 4 shows one lithium coordinating to the two anionic carbon atoms and the other to the two heteroatoms bound to the sulfur. The values of the relative energies of the compounds 3 and 4 are 1-5 kcal mol (1) higher in energy than that of 2 and fairly close to one another depending on the applied level of theory. A comparison between DFT and CBS-Q calculations is made and reveals no significant discrepancies in the structures. The monolithium and lithium-free dianions 2a,b(-) -4a,b(-), 2(2-) -4(2-) and their complexation energies to the lithium cations were also calculated. NBO analyses were carried out to reveal donor-acceptor interactions in these dilithio salts. (C) 1999 Elsevier Science S.A. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/04/20 alle ore 00:05:26