Density functional theory on 13C NMR chemical shifts of fullerene

2018 ◽  
Vol 283 ◽  
pp. 22-26 ◽  
Author(s):  
P. Anto Christy ◽  
A. John Peter ◽  
Chang Woo Lee
Keyword(s):  
Density Functional Theory ◽  
13C Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Functional Theory ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers

2005 ◽  
Vol 411 (1-3) ◽  
pp. 207-213 ◽  
Author(s):  
Philippe d’Antuono ◽  
Edith Botek ◽  
Benoît Champagne ◽  
Joris Wieme ◽  
Marie-Françoise Reyniers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
13C Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Functional Theory ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Poly Vinyl Chloride

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

scholarly journals Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

2015 ◽  
Vol 17 (18) ◽  
pp. 12367-12367
Author(s):  
Tong Zhu ◽  
Xiao He ◽  
John Z. H. Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculation ◽  
Chem Phys ◽  
Implicit Solvation ◽  
Functional Theory ◽  
Nmr Chemical Shifts ◽  
Theory Calculation ◽  
Phys Chem Chem Phys

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

scholarly journals Oxoperoxo Vanadium(V) Complexes ofl-Lactic Acid: Density Functional Theory Study of Structure and NMR Chemical Shifts

2008 ◽  
Vol 47 (16) ◽  
pp. 7317-7326 ◽  
Author(s):  
Licínia L. G. Justino ◽  
M. Luísa Ramos ◽  
Fernando Nogueira ◽  
Abilio J. F. N. Sobral ◽  
Carlos F. G. C. Geraldes ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nmr Chemical Shifts
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