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Article
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study
The effect of alkylphosphanyl substitutions on the PNP scaffold toward ethylene tri-/tetramerization has been explained using density functional theory (DFT). Our calculations show that different alkylphosphan...
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Article
Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes
Rapid and accurate evaluation of the O–H···O interaction energies is important because the O–H···O hydrogen bonds are ubiquitous in biosystems. In this paper, the polarizable dipole–dipole interaction model is...
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Article
Crystal structure of a nickel(II) complex with the macrocyclic ligand 4-methyl-1,3,5,8,11,14-hexaazatricyclooctadecane
The crystal structure of the macrocyclic complex [Ni(PCHA)](ClO4)2 (II) (PCHA = 4-methyl-1,3,5,8,11,14-hexaazatricyclooctadecane) is described. In the presence of succinate acid, [Ni(PCHA)](ClO4)2 (II) is obtaine...
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Article
Theoretical studies of the spectroscopic properties of blue emitting iridium complexes
Electronic structures, absorptions and emissions of a series of (ppy)2Ir(acac) derivatives (ppy = 2- phenylpyridine; acac = acetoylacetonate) with fluoro substituent on ppy ligands were investigated theoretically...
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Article
Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2−
Theoretical calculation of95Mo-NMR chemical shifts for [MoO4−n S n ]2− (n=0−4) compounds is reported here for the first time on the basis of Fenske-Hall method and Sum-Over-State...