scholarly journals FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study

2015 ◽  
Vol 453-454 ◽  
pp. 26-34 ◽  
Author(s):  
S.M. Melikova ◽  
K.S. Rutkowski ◽  
E. Telkova ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Ab Initio Study ◽  
Derivatives Of

Ab initio study of atropisomers of some derivatives of 1,8-disubstituted biphenylenes and naphthalenes

2007 ◽  
Vol 807 (1-3) ◽  
pp. 125-135 ◽  
Author(s):  
Mohammad A. Bigdeli ◽  
Shahram Moradi ◽  
Firouzeh Nemati
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Derivatives Of

scholarly journals An ab initio study of optical and Raman spectra of heavily Li-doped 4 Å carbon nanotubes

2006 ◽  
Vol 18 (44) ◽  
pp. 10115-10115
Author(s):  
B K Agrawal ◽  
S Agrawal ◽  
Rekha Srivastava
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ab Initio Study

Nitro Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940047
Author(s):  
M. A. Salem ◽  
M. A. Gimaldinova ◽  
A. I. Kochaev ◽  
K. P. Katin ◽  
R. V. Ryzhuk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
High Energy ◽  
Ab Initio Study ◽  
Structures And Properties ◽  
Nitro Derivatives ◽  
Derivatives Of ◽  
Homo Lumo

We present ab initio study of structures and properties of silaprismanes Si[Formula: see text]H[Formula: see text] and their nitro derivatives Si[Formula: see text]H[Formula: see text]NO2 ([Formula: see text]–10). We found that silaprismane Si[Formula: see text]H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO–LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.

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