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Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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Spectroscopic (FT-IR, Raman, NMR and UV–vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
TL;DR: In this article, the molecular structure and vibrational and electronic transition spectra and 1H and 13C NMR chemical shift values (gas phase and in chloroform solvent), HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with
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Synthesis, structural characterization, DFT studies and biological activity of Cu(II) and Ni(II) complexes of novel hydrazone
TL;DR: In this paper, a novel hydrazone 2-(2-((1E,2E)-2-(2phenylhydrazineylidene)propylidenes)hydrazinyl)pyridine and its nickel(II) and copper (II) complexes have been synthesized and characterized.
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DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds.
Haruhiko Fukaya,Taizo Ono +1 more
TL;DR: The 19F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP‐GIAO method using the 6‐31G(d,p) basis set to give the chemical shifts within 10 ppm deviations from experimental values except for the fluorine nuclei attached to an oxygen atom, a four and a six‐coordinated sulfur atom, and FC(CF3)2 attached to a sulfur atom.
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Aromaticity and homoaromaticity of annulene ring carbomers
TL;DR: In this article, a simple electron count showed that the ring carbomers of [N] annulenes are (anti)aromatic according to the formal criterion of the Huckel rule, which is confirmed by DFT geometrical optimization at the B3PW91/6-31G** level.
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Experimental and Theoretical Quantification of the Lewis Acidity of Iodine(III) Species
TL;DR: The experimental quantification of the Lewis acidity of a small series of diaryliodonium salts was performed using the Gutmann-Beckett method, and validation of a theoretical model using the experimental data was done in order to predict the Lewis acids of other cationic iodine(III) species.