Proposal for Sets of 77Se NMR Chemical Shifts in Planar and Perpendicular Orientations of Aryl Group and the Applications
Satoko Hayashi,Waro Nakanishi +1 more
TLDR
The orientational effect of p-YC6H4 (Ar) on δ(Se) is elucidated for ArSeR, based on experimental and theoretical investigations, and sets of δ (Se) are proposed for pl and pd employing 9-(arylselanyl)anthracenes (1) and 1-( Darylselanol)anthraquinones (2), respectively.Abstract:
The orientational effect of p-YC(6)H(4) (Ar) on delta(Se) is elucidated for ArSeR, based on experimental and theoretical investigations Sets of delta(Se) are proposed for pl and pd employing 9-(arylselanyl)anthracenes (1) and 1-(arylselanyl)anthraquinones (2), respectively, where Se-C(R) in ArSeR is on the Ar plane in pl and perpendicular to the plane in pd Absolute magnetic shielding tensors of Se (sigma(Se)) are calculated for ArSeR (R = H, Me, and Ph), assuming pl and pd, with the DFT-GIAO method Observed characters are well reproduced by the total shielding tensors (sigma(t)(Se)) The paramagnetic terms (sigma(P)(Se)) are governed by sigma(P)(Se)(xx) + sigma(P)(Se)(yy), where the direction of n(P)(Se) is set to the z-axis The mechanisms of the orientational effect are established both for pl and pd Sets of delta(Se: 1) and delta(Se: 2) act as the standards for pl and pd, respectively, when delta(Se) of ArSeR are analyzed based on the orientational effectread more
Citations
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Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications.
TL;DR: Different computational methodologies that have been used to simulate the NMR spectra of selenium and tellurium compounds since the middle of 1990s are discussed with a strong emphasis on their accuracy.
Journal ArticleDOI
Relativistic effect on 77Se NMR chemical shifts of various selenium species in the framework of zeroth-order regular approximation.
TL;DR: The relativistic effects on absolute magnetic shielding tensors (σ(Se)) are explicitly evaluated for various selenium species (40 species) with the DFT(BLYP)-GIAO method and the calculated σ(t)(Se) values reproduced well the observed values.
Journal ArticleDOI
Role of p(Z)–π(Ar/Nap) conjugation in structures of 1-(arylchalcogena)naphthalenes for Z = Te versus Se, S and O: experimental and theoretical investigations
TL;DR: It is well-demonstrated that the p(Te)-π(Ar/Nap) conjugation operates effectively in 1, although the magnitudes increase in the order of Z = Te < Se < S < O.
Journal ArticleDOI
Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds
TL;DR: In this article, the relativistic effects on absolute magnetic shielding tensors are explicitly evaluated for various tellurium, selenium and sulfur species using the DFT(BLYP)-GIAO method.
References
More filters
Journal ArticleDOI
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
Gaussian 03, Revision E.01.
Michael J. Frisch,G. Trucks,H. B. Schlegel,G. Scuseria,M. Robb,J. Cheeseman,V. Zakrzewski,John H. Montgomery,R. Stratmann,J. Burant,T. Vreven,K.N. Kudin +11 more
Journal ArticleDOI
Self-consistent perturbation theory of diamagnetism
TL;DR: In this paper, an ab initio gauge-invariant molecular orbital theory is developed for nuclear magnetic shielding, which is written as linear combinations of gauge invariant atomic orbitals, the wavefunctions in the presence of a uniform external magnetic field being determined by self-consistent field perturbation theory.
Journal ArticleDOI
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
TL;DR: In this paper, a theory about diamagnetique anomale, observee dans les combinaisons aromatiques, is described. But it is not clear how to apply this theory to combinatories saturees, meme cycliques, or entre des arrangements moleculaires satures.
Book
Molecular Quantum Mechanics
Peter Atkins,Ronald S. Friedman +1 more
TL;DR: In this paper, the Schrodinger equation has been used to describe the properties of the Schröter equation for electronic structure calculations and its application in the field of molecular mechanics.