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.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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.

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