A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework

2020 ◽  
Vol 124 (36) ◽  
pp. 7322-7330
Author(s):  
Yuriy Yu. Rusakov ◽  
Irina L. Rusakova ◽  
Valentin A. Semenov ◽  
Leonid B. Krivdin
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Basis Set ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

scholarly journals Quantum-chemical study of C— H bond dissociation enthalpies of various small non-aromatic organic molecules

2013 ◽  
Vol 6 (1) ◽  
pp. 64-72 ◽  
Author(s):  
Peter Poliak ◽  
Adam Vagánek
Keyword(s):  
13C Nmr ◽  
Linear Correlation ◽  
Density Functional ◽  
Chemical Shifts ◽  
Basis Set ◽  
Basis Sets ◽  
Nmr Chemical Shifts ◽  
Bond Dissociation ◽  
13C Nmr Chemical Shifts ◽  
Experimental Values

Abstract In this work, C-H bond dissociation enthalpies (BDE) and vertical ionization potentials (IP) for various hydrocarbons and ketones were calculated using four density functional approaches. Calculated BDEs and IPs were correlated with experimental data. The linearity of the corresponding dependences can be considered very good. Comparing two used functionals, B3LYP C-H BDE values are closer to experimental results than PBE0 values for both used basis sets. The 6-31G* basis set employed with both functionals, gives the C-H BDEs closer to the experimental values than the 6-311++G** basis set. Using the obtained linear dependences BDEexp = f (BDEcalc), the experimental values of C-H BDEs for some structurally related compounds can be estimated solely from calculations. As a descriptor of the C-H BDE, the IPs and 13C NMR chemical shifts have been investigated using data obtained from the B3LYP/6-31G* calculations. There is a slight indication of linear correlation between IPs and C-H BDEs in the sets of simple alkanes and alkenes/ cycloalkenes. However, for cycloalkanes and aliphatic carbonyl compounds, no linear correlation was found. In the case of the 13C NMR chemical shifts, the correlation with C-H BDEs can be found for the sets of alkanes and cycloalkanes, but for the other studied molecules, no trends were detected.

scholarly journals Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations

2004 ◽  
Vol 2 (1) ◽  
pp. 196-213 ◽  
Author(s):  
Valentine Ananikov
Keyword(s):  
13C Nmr ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Chemical Shifts ◽  
Cyclopropane Ring ◽  
Density Functional Method ◽  
Basis Set ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Giao Calculations

AbstractA convenient methodology was developed for a very accurate calculation of 13C NMR chemical shifts of the title compounds. GIAO calculations with density functional methods (B3LYP, B3PW91, PBE1PBE) and 6-311+G(2d,p) basis set predict experimental chemical shifts of 3-ethynylcyclopropene (1), 1-ethynylcyclopropane (2) and 1,1-diethynylcyclopropane (3) with high accuracy of 1–2 ppm. The present article describes in detail the effect of geometry choice, density functional method, basis set and effect of solvent on the accuracy of GIAO calculations of 13C NMR chemical shifts. In addition, the particular dependencies of 13C chemical shifts on the geometry of cyclopropane ring were investigated.

ChemInform Abstract: Comparative Study of 13C NMR Chemical Shifts of Anisoles and Thioanisoles.

ChemInform ◽  
2010 ◽  
Vol 24 (23) ◽  
pp. no-no
Author(s):  
V. BALIAH ◽  
V. PREMASAGAR ◽  
M. UMA ◽  
A. MANGALAMUDAIYAR
Keyword(s):  
Comparative Study ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G(d)//PM7 Scaling Factor for 13C NMR Chemical Shifts Calculation

2015 ◽  
Vol 12 (9) ◽  
pp. 2195-2201 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Fernando Martins dos Santos Junior ◽  
Mauro Barbosa de Amorim
Keyword(s):  
Cost Effectiveness ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Scaling Factor ◽  
Cost Effectiveness Ratio ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts
Sign in / Sign up

Export Citation Format

Share Document