Ab initio and DFT investigations of lithium/hydrogen bonded complexes of trimethylamine, dimethyl ether and dimethyl sulfide
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چکیده
منابع مشابه
DFT study of dimers of dimethyl sulfoxide in gas phase
Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...
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The dinuclear compound, [Nb(2)Cl(6)(C(2)H(6)S)(1.7)(C(2)H(6)Se)(1.3)], features an Nb(III)=Nb(III) double bond [2.6878 (5) Å]. The mol-ecule lies on a twofold rotation axis that passes through the middle of this bond as well as through the bridging dimethyl sulfide ligand. The Nb(III) ion exists in an octa-hedral coordination environment defined by two terminal and two bridging Cl atoms, and (C...
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Copper(II) complex [Cu(dmbt)2(H2O)](ClO4)2 (1) was prepared from the reaction of copper(II) perchlorate hexahydrate with 2,2'-dimethyl-4,4'-bithiazole (dmbt) ligand in methanol at ambient temperature. The complex was quantitatively and qualitatively characterized by elemental analysis, absorption and infrared spectrometries. Complex [Cu(DMSO)5](ClO4)2 (2) was also synt...
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A synthesis of ±-cherylline dimethyl ether is reported. The key steps involved are Michael-type addition, radical azidonation of an aldehyde, Curtius rearrangement, and reduction of an isocyanate intermediate followed by Pictet-Spengler cyclization.
متن کاملAb initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
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ژورنال
عنوان ژورنال: Journal of the Chemical Society, Faraday Transactions
سال: 1998
ISSN: 0956-5000,1364-5455
DOI: 10.1039/a804601h