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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Solvent-Free Thermal and Microwave-Assisted [3 + 2] Cycloadditions between Stabilized Azomethine Ylides and Nitrostyrenes. An Experimental and Theoretical Study
Ana Arrieta,Dorleta Otaegui,Aizpea Zubia,Fernando P. Cossío,Angel Díaz-Ortiz,Antonio de la Hoz,M. Antonia Herrero,Pilar Prieto,Concepción Foces-Foces,José L. Pizarro,María I. Arriortua +10 more
TL;DR: The stereochemical outcomes observed in the thermal and microwave-assisted cycloaddition between stabilized azomethine ylides and nitrostyrenes have been analyzed and it has been observed that, in the absence of solvent, three stereoisomers are formed, both under classical heating conditions and under microwave irradiation.
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Reaction of the Diimine Pyridine Ligand with Aluminum Alkyls: An Unexpectedly Complex Reaction
TL;DR: In this paper, the diimine pyridine ligand 2,6-{2,6]-iPr2C6H3NCMe}2C5H3N (1) was reacted with a series of aluminum alkyls (Me3Al, Et2AlCl, iBu3Al and iBu2AlH).
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Solid-state chlorine NMR of group IV transition metal organometallic complexes.
Aaron J. Rossini,Ryan W. Mills,Graham A. Briscoe,Erin L. Norton,Stephen J. Geier,Ivan Hung,Shaohui Zheng,Jochen Autschbach,Robert W. Schurko +8 more
TL;DR: This is the first reported application of solid-state (35)Cl NMR spectroscopy to molecules with covalently bound chlorine atoms and the methodology outlined herein will find application in the structural characterization of a wide variety of chlorine-containing transition-metal and main-group systems.
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FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline.
TL;DR: In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500cm(-1) respectively, for the title molecule.
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Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach
TL;DR: In this paper, the first calculations of molecular magnetizabilities using London atomic orbitals at the multiconfigurational self-consistent field level were presented, where a natural connection was introduced to ensure a numerically stable evaluation of the magnetizability.