Journal ArticleDOI
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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Journal ArticleDOI
Vibrational Raman optical activity calculations using London atomic orbitals
TL;DR: In this article, the Raman differential intensities at the self-consistent field (SCF) level of theory were calculated at the frequency of the incident light, using SCF linear response theory.
Book ChapterDOI
Applications of Post‐Hartree—Fock Methods: A Tutorial
TL;DR: In this paper, a tutorial on the intelligent use of post-Hartree-Fock (correlated) methods for the determination of molecular structure and spectra is presented. But, the ease of using these programs and their officiallooking output can mask many difficult situations that might not be recognized by users, resulting in misinterpretation of computational results.
Journal ArticleDOI
Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation.
TL;DR: A new parameter, CP3, is introduced, based on comparing differences in calculated shift with differences in experimental shift, which is significantly more successful at making correct structure assignments with high confidence than are the currently used parameters of the mean absolute error and the correlation coefficient.
Journal ArticleDOI
In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts
TL;DR: In this paper, the aromaticity and the regiochemistry of 1,3-dipolar cycloadditions have been studied computationally, and it is found that all the transition structures associated with concerted supra-supra processes are in-plane aromatic, and this aromaticity is compatible with a ring current circulating along the molecular plane.