Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation

2000 ◽  
Vol 112 (4) ◽  
pp. 1844-1858 ◽  
Author(s):  
K. Buchhold ◽  
B. Reimann ◽  
S. Djafari ◽  
H.-D. Barth ◽  
B. Brutschy ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Infrared Spectroscopic

Theoretical investigation on spin-forbidden cooling transitions of gallium hydride

2017 ◽  
Vol 19 (36) ◽  
pp. 24647-24655 ◽  
Author(s):  
Yun-Guang Zhang ◽  
Hua Zhang ◽  
Hai-Yang Song ◽  
You Yu ◽  
Ming-Jie Wan
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Laser Cooling ◽  
Gallium Hydride

The feasibility of laser cooling of gallium hydride is investigated using ab initio quantum chemistry.

Preparation, 1H and 13C NMR, and ab initio/IGLO study of mono-O-protonated deltic acid and theoretical investigation of di-, tri-, and tetra-O-protonated deltic acids

1999 ◽  
Vol 77 (5-6) ◽  
pp. 525-529 ◽  
Author(s):  
GK Surya Prakash ◽  
Golam Rasul ◽  
George A Olah ◽  
Ronghua Liu ◽  
Thomas T Tidwell
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
Molar Solution ◽  
Protonated Species ◽  
C Nmr

The hitherto elusive mono-O-protonated deltic acid C3O3H3+ was prepared by protolysis of di-tert-butoxy deltate in FSO3H-SO2ClF and in FSO3H:SbF5 (Magic Acid; 1:1 molar solution) in SO2ClF as solvent at -78°C and was characterized by 1H and 13C NMR spectroscopy. The structure and NMR chemical shifts were also calculated by the ab initio/IGLO method. No NMR evidence was found for persistent di-O-protonated deltic acid under these conditions, although a limited equilibrium with the mono-O-protonated species can be involved. Di-, tri-, and tetra-O-protonated deltic acids were also studied by ab initio/IGLO method.Key words: protonated deltic acid, aromaticity, superacids, NMR spectroscopy, ab initio and IGLO calculations.

Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

2019 ◽  
Vol 21 (28) ◽  
pp. 15678-15685 ◽  
Author(s):  
Aarti Sindhu ◽  
Renuka Pradhan ◽  
Upakarasamy Lourderaj ◽  
Manikandan Paranjothy
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Classical Trajectory ◽  
Centrifugal Barrier ◽  
Out Of Plane ◽  
Trajectory Simulations

Ab initio classical trajectory simulations show that diazenes isomerize via out-of-plane torsion and not in-plane inversion due to a centrifugal barrier.

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

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