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Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
(Wiley VCH Verlag, 2016-06)
The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of ...
From NMR Spectra to Structure
(Wiley, 2013-11)
This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and ...
A Multi-standard Approach for GIAO 13C NMR Calculations
(American Chemical Society, 2009-12)
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After ...
Application of the multi-standard methodology for calculating 1H NMR chemical shifts
(American Chemical Society, 2012-07)
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C ...
Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
(American Chemical Society, 2015-11)
The DP4 probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is ...
Computer-guided total synthesis of natural products. Recent examples and Future perspectives
(Sociedade Brasileira de Química, 2020)
Conformational behaviour in S-methyl halothioacetates through NMR, FT-IR, and theoretical calculations
(Natl Research Council CanadaOttawaCanadá, 2004)