DFT Calculations of119Sn Chemical Shifts Using Gauge-Including Atomic Orbitals and Their Interpretation via Group Properties

2002 ◽  
Vol 106 (11) ◽  
pp. 2753-2759 ◽  
Author(s):  
Ricardo Vivas-Reyes ◽  
Frank De Proft ◽  
Monique Biesemans ◽  
Rudolph Willem ◽  
Paul Geerlings
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Atomic Orbitals

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

2017 ◽  
Vol 46 (9) ◽  
pp. 2861-2873 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Elena Mas-Marzá ◽  
Mateusz K. Cybulski ◽  
Rajashekharayya A. Sanguramath ◽  
Stuart A. Macgregor ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Ru Complexes ◽  
Insight Into

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations

2013 ◽  
Vol 9 (3) ◽  
pp. 1641-1656 ◽  
Author(s):  
Jana Přecechtělová ◽  
Markéta L. Munzarová ◽  
Juha Vaara ◽  
Jan Novotný ◽  
Martin Dračínský ◽  
...  
Keyword(s):  
Nucleic Acids ◽  
Dft Calculations ◽  
Chemical Shifts

scholarly journals DFT Calculations and Molecular Docking Studies on a Chromene Derivative

2021 ◽  
Vol 2021 ◽  
pp. 1-17
Author(s):  
Najet Aouled Dlala ◽  
Younes Bouazizi ◽  
Houcine Ghalla ◽  
Naceur Hamdi
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Docking Studies ◽  
Fukui Functions ◽  
Td Dft ◽  
Molecular Electrostatic Potential Surface ◽  
Reduced Density

Chromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, entitled 2‐amino‐5‐oxo‐4‐phenyl‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitrile and abbreviated as Chrom-D, have been reported. The FT-IR, UV-vis, and 1H-NMR and 13C-NMR chemical shifts’ measurements were recorded. The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. The noncovalent interactions in the crystal lattice which are responsible to the 3D crystal structure of Chrom-D are investigated based on Hirshfeld surfaces and topological reduced density gradient (RDG) analysis. Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. The electronic properties of the title compound have been studied based on the TD-DFT calculations. Finally, Chrom-D has been evaluated as a multifunctional agent against Alzheimer’s disease (AD).

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