scholarly journals Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

2017 ◽  
Vol 13 (11) ◽  
pp. 5798-5819 ◽  
Author(s):  
Mark A. Iron
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
Long Range ◽  
13C Nmr ◽  
Density Functional ◽  
Nmr Chemical Shift ◽  
Functional Theory

Modeling NMR Chemical Shift:  A Survey of Density Functional Theory Approaches for Calculating Tensor Properties

2005 ◽  
Vol 109 (6) ◽  
pp. 1180-1187 ◽  
Author(s):  
Travis H. Sefzik ◽  
Domenic Turco ◽  
Robbie J. Iuliucci ◽  
Julio C. Facelli
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
Density Functional ◽  
Nmr Chemical Shift ◽  
Functional Theory

Isolation and structural elucidation of novel fusicoccan dehydroxypericonicin A from Roussoella sp.

2021 ◽  
Author(s):  
Ayane Hayasaka ◽  
Kazuaki Tanaka ◽  
Masaru Hashimoto
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
Dft Calculations ◽  
Absolute Configuration ◽  
13C Nmr ◽  
Density Functional ◽  
Functional Theory ◽  
Spectral Comparison ◽  
Relative Structure ◽  
Chemical Shift Calculations

Abstract A potent antifungal fusicoccane dehydroxypericonicin A (1) was isolated from Roussoella sp. along with known allantofuranone (2). The relative structure of 1 was fully elucidated by NMR spectroscopic manner. The suggested relative structure was confirmed by DFT (density functional theory)-based 13C NMR chemical shift calculations. The absolute configuration was investigated by a spectral comparison of the experimental ECD (electronic circular dichroism) spectrum with that based on the DFT calculations.

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.

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