Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra

2003 ◽  
Vol 9 (4) ◽  
pp. 248-258 ◽  
Author(s):  
Katarzyna Merkel ◽  
Antoni Kocot ◽  
Roman Wrzalik
Keyword(s):  
Dipole Moment ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Study ◽  
Phenyl Benzoate ◽  
Ir And Raman

Vibrational spectra and conformational analysis of desflurane. A cryosolution and ab initio study

2015 ◽  
Vol 637 ◽  
pp. 77-82 ◽  
Author(s):  
S.M. Melikova ◽  
K.S. Rutkowski ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Study

Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study

1994 ◽  
Vol 48 (1) ◽  
pp. 27-36 ◽  
Author(s):  
M. Alcolea Palafox ◽  
M. Gil ◽  
J. L. Núñez
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Semiempirical Method ◽  
Geometric Parameters ◽  
Ir And Raman Spectra ◽  
Ab Initio Study ◽  
Anisic Acid ◽  
Ir And Raman ◽  
Methoxybenzoic Acid

The vibrational spectra of p-methoxybenzoic acid (anisic acid) were calculated and compared with the experimental spectra. All measured bands in the IR and Raman spectra were interpreted in terms of calculated vibrations from the AM1 and 4–21G* methods, and their frequencies were correlated. Several scale coefficients were used to improve the theoretical spectra. The optimum geometric parameters were also computed with the AM1 semiempirical method and with the 4–21G* ab initio procedure.

From butadiene to polyacetylene: An ab initio study on the vibrational spectra of polyenes

1992 ◽  
Vol 96 (2) ◽  
pp. 982-996 ◽  
Author(s):  
Manfred Kofranek ◽  
Hans Lischka ◽  
Alfred Karpfen
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Study

Exploratory conformational analysis of N-acetyl-L-Tryptophan-N-methylamide. An ab initio study

2003 ◽  
Vol 631 (1-3) ◽  
pp. 277-290 ◽  
Author(s):  
Marı́a L. Ceci ◽  
Marı́a A. Lopez Verrilli ◽  
Sandra S. Vallcaneras ◽  
José A. Bombasaro ◽  
Ana M. Rodrı́guez ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Ab Initio Study
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