The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Spin–spin coupling tensors as determined by experiment and computational chemistry
J Vaara, J Jokisaari, RE Wasylishen… - Progress in Nuclear …, 2002 - Elsevier
Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density …
A fully analytical implementation of the nuclear magnetic resonance (NMR) indirect nuclear
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
Physicochemical properties of hydrated complexes in the Earth's atmosphere
V Vaida, JE Headrick - The Journal of Physical Chemistry A, 2000 - ACS Publications
Theoretical and experimental studies have recently attempted to investigate the role of
molecular complexes in the Earth's atmosphere. The extent to which these weakly bound …
molecular complexes in the Earth's atmosphere. The extent to which these weakly bound …
Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants
A Bagno - Chemistry–A European Journal: A European …, 2001 - Wiley Online Library
Abstract 1H NMR chemical shifts and coupling constants for several aromatic and aliphatic
organic molecules have been calculated with DFT methods. In some test cases (furan, o …
organic molecules have been calculated with DFT methods. In some test cases (furan, o …
Review on DFT ab initio Calculations of Scalar Coupling Constants
I Alkorta, J Elguero - International Journal of Molecular Sciences, 2003 - mdpi.com
IJMS | Free Full-Text | Review on DFT and ab initio Calculations of Scalar Coupling Constants
Next Article in Journal / Special Issue Solvent Effects on Nuclear Magnetic Resonance 2 J(C,H …
Next Article in Journal / Special Issue Solvent Effects on Nuclear Magnetic Resonance 2 J(C,H …
Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method
There is a continuous search for theoretical methods that are able to describe the effects of
the liquid environment on molecular systems. Different methods emphasize different …
the liquid environment on molecular systems. Different methods emphasize different …
Spin–Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density
K Imamura, D Yokogawa, H Sato - The Journal of Physical …, 2024 - ACS Publications
A method for computing spin–spin coupling constants (SSCCs) using the reference
interaction site model self-consistent field with constrained spatial electron density (RISM …
interaction site model self-consistent field with constrained spatial electron density (RISM …
Characterization of dihydrogen-bonded complexes on the basis of infrared and magnetic resonance spectroscopic parameters
The structural, energetic, and spectroscopic properties of the dihydrogen-bonded complexes
LiH⋯ H 2, LiH⋯ CH 4, LiH⋯ C 2 H 6, and LiH⋯ C 2 H 2 are investigated. In particular, the …
LiH⋯ H 2, LiH⋯ CH 4, LiH⋯ C 2 H 6, and LiH⋯ C 2 H 2 are investigated. In particular, the …
Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics
We present theory and implementation of calculation of spin-spin coupling constants within
combined quantum mechanics/molecular mechanics methods. Special attention is given to …
combined quantum mechanics/molecular mechanics methods. Special attention is given to …