Comparison of various density functional methods for distinguishing stereoisomers based on computed 1 H or 13 C NMR chemical shifts using diastereomeric penam β-lactams as a test set

2007 ◽  
Vol 45 (10) ◽  
pp. 819-829 ◽  
Author(s):  
Keith W. Wiitala ◽  
Christopher J. Cramer ◽  
Thomas R. Hoye
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Test Set ◽  
Nmr Chemical Shifts ◽  
Density Functional Methods ◽  
Functional Methods ◽  
C Nmr

scholarly journals Quantum chemical insight into molecular structure, spectroscopic and nonlinear optical studies on methylene bis(dithiobenzoate)-=SUP=-*-=/SUP=-

2021 ◽  
Vol 129 (9) ◽  
pp. 1136
Author(s):  
Davut Avci ◽  
Semiha Bahceli
Keyword(s):  
Title Compound ◽  
Quantum Chemical ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Chemical Shifts ◽  
Basis Set ◽  
Spectral Studies ◽  
Nmr Chemical Shifts ◽  
Vis Spectroscopy ◽  
C Nmr

In this study, the methylene bis(dithiobenzoate) molecule, (C15H12S4), as a bioactive molecule has been subjected to quantum chemical computations using density functional theory (DFT) in order to investigate the molecular geometry, IR, UV-visible and NMR spectral studies. The title molecule has been optimized at the B3LYP, B3PW91 and PBE11PBE levels of DFT and 6-311G(d,p) basis set. Furthermore, the vibrational frequencies, the HOMO-LUMO energy levels, the 1H and 13C NMR chemical shifts (ppm), nonlinear optical properties calculations of the title compound were obtained by B3LYP, B3PW91 and PBE1PBE levels. The maximum electronic transition wavelengths, oscillator strengths, excited state and transition dipole moments for the title compound were also investigated by B3LYP, B3PW91 and PBE1PBE levels of time-dependent (TD)-DFT. Keywords: methylene bis(dithiobenzonoate), IR and UV-vis spectroscopy, 1H and 13C NMR chemical shifts, NLO DFT method.

Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

2016 ◽  
Vol 1090 ◽  
pp. 218-224 ◽  
Author(s):  
Fabricio M. Oliveira ◽  
Luiz C.A. Barbosa ◽  
Sergio A. Fernandes ◽  
Mateus R. Lage ◽  
José Walkimar de M. Carneiro ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Methods ◽  
Functional Methods
Sign in / Sign up

Export Citation Format

Share Document