Physicochemical properties, NMR, Ab initio calculations and the molecular interactions in a binary mixture of N-methylimidazole and water

2018 ◽  
Vol 257 ◽  
pp. 100-111 ◽  
Author(s):  
Haiyun Hou ◽  
Baojuan Jiao ◽  
Qingzhong Li ◽  
Xinlu Lin ◽  
Min Liu ◽  
...  
Keyword(s):  
Binary Mixture ◽  
Physicochemical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Interactions

scholarly journals Theoretical studies on the intramolecular cyclization of 2,4,6-t-Bu3C6H2P=C: and effects of conjugation between the P=C and aromatic moieties

2014 ◽  
Vol 10 ◽  
pp. 1032-1036 ◽  
Author(s):  
Masaaki Yoshifuji ◽  
Shigekazu Ito
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Physicochemical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intramolecular Cyclization ◽  
Theoretical Studies ◽  
Cyclization Product ◽  
No Activation

The intramolecular C–H insertion of the Mes*-substituted phosphanylidenecarbene [Mes*P=C:] (Mes* = 2,4,6-t-Bu3C6H2) and physicochemical properties of the cyclized product, 6,8-di-tert-butyl-3,4-dihydro-4,4-dimethyl-1-phosphanaphthalene were studied based on ab initio calculations. Whereas the alternative Fritsch–Buttenberg–Wiechell-type rearrangement requires almost no activation energy, the intramolecular cyclization needs an activation energy of 12.3 kcal/mol at the MP2(full)/6-31G(d) condition. DFT calculations supported that the optimized structure of the cyclization product of Mes*P=C: suggests remarkable conjugation effects between the nearly coplanar P=C skeleton and the aryl moiety.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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