Reference

The first structurally characterized homoleptic thorium alkoxide: x-ray crystal structure of [Th(OCHPr-iso2)4]2, and NMR evidence for a monomer-dimer equilibrium

The first structurally characterized homoleptic thorium alkoxide: x-ray crystal structure of [Th(OCHPr-iso2)4]2, and NMR evidence for a monomer-dimer equilibrium. Clark, David L.; Huffman, John C.; Watkin, John G. (Isot. Nucl. 600-36-2 and 140684-43-1 are also occured in this study. Chem. Div., Los Alamos Natl. Lab., Los Alamos, NM 87545, USA). J. Chem. Soc., Chem. Commun., (3), 266-8 (English) 1992. CODEN: JCCCAT. ISSN: 0022-4936. DOCUMENT TYPE: Journal CA Section: 78 (Inorganic Chemicals and Reactions) Section cross-reference(s): 75 The synthesis and x-ray crystal structure of the dimeric 5-coordinate homoleptic [Th(OCH(CHMe2)2)4]2 are reported. 1H NMR findings evidence an equil. between the dimer and its monomer. Crystal data: monoclinic, space group P21/n, a 12.115(2), b 20.820(3), c 13.002(2) ?, b 100.62(1)°, Z = 2, R = 0.0503, Rw = 0.0484. The dimer reacts with bases (L = 1,2-dimethoxyethane, quinuclidine) to form [Th(OCH(CHMe2)2)4L]. .

Conformational study of acyclic alcohols by NMR spectroscopic analysis, molecular force field and ab initio calculations

Conformational study of acyclic alcohols by NMR spectroscopic analysis, molecular force field and ab initio calculations. Abe, Kazuhisa; Ito, Kohichi; Suezawa, Hiroko; Hirota, Minoru; Nishio, Motohiro (Fac. Eng., Yokohama Natl. Univ., Yokohama 240, Japan). Bull. Chem. Soc. Jpn., 59(10), 3125-30 (English) 1986. CODEN: BCSJA8. ISSN: 0009-2673. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Conformations of a series of acyclic alcs. [e.g., CH3CH2CH(OH)Me] were studied (1) by measuring vicinal H-H coupling consts. (3JH-H), (2) by lanthanoid-induced shift (LIS) anal., (3) by mol. mechanics calcns. (MM2), and (4) by ab initio (STO-3G, 4-31G geometry optimization) calcns. In the case of conformationally flexible alc. as exemplified by 2-butanol and 3-pentanol, population of conformers detd. by the LIS method do not agree with those detd. by the 3JH-H, MM2, and ab initio methods. The discrepancy comes from the fact that the LIS measurement gives the most stable conformation of the alc. in the LSR-alc. complex and not of the free alc. In some flexible mols., the most stable conformer in the complex can be different from that of the free mol. In general, the conformational equil.Except for chemicals metioned above, 584-02-1 and 600-36-2 are also used. is shifted by coordination of the shift reagent to the conformer whose alkyl chain stretches opposite to the direction of the coordination site of the shift reagent. .