Vibrational Spectra and Theoretical Calculations of cis- and trans-3-Fluoro-N-methylaniline in the Neutral (S0) and Cationic (D0) Ground States

2015 ◽  
Vol 120 (1) ◽  
pp. 81-94 ◽  
Author(s):  
Lijuan Zhang ◽  
Sheng Liu ◽  
Min Cheng ◽  
Yikui Du ◽  
Qihe Zhu
Keyword(s):  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Ground States ◽  
Cis And Trans

Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43345-43352 ◽  
Author(s):  
A. G. Iriarte ◽  
W. J. Peláez ◽  
F. Fülöp ◽  
G. A. Argüello
Keyword(s):  
Ir Spectra ◽  
Vibrational Spectra ◽  
Solid Phase ◽  
Theoretical Calculations ◽  
Thermal Reactivity ◽  
Ft Ir ◽  
Cis And Trans ◽  
Ft Raman

FT-Raman and FT-IR spectra ofcisandtrans2-thioxohexahydroquinazolin-4(1H)-one are reported. Both compounds are dimers in the solid phase, withC2symmetry. This work contributes to the knowledge of data which are rather scarce for quinazolinones.

Vibrational spectra and assignments for cis- and trans-1,2-difluorocyclopropane and three deuterium substituted modifications of each isomer

1975 ◽  
Vol 79 (21) ◽  
pp. 2270-2282 ◽  
Author(s):  
Norman C. Craig ◽  
T. N. Hu Chao ◽  
Enrique Cuellar ◽  
Dan E. Hendriksen ◽  
Jeffery W. Koepke
Keyword(s):  
Vibrational Spectra ◽  
Vibrational Spectra And Assignments ◽  
Cis And Trans

ChemInform Abstract: VIBRATIONAL SPECTRA AND STRUCTURE OF CIS- AND TRANS-ISOMERS OF LINEAR BENZINDIGO

1981 ◽  
Vol 12 (37) ◽  
Author(s):  
T. M. IVANOVA ◽  
G. M. OSTAPCHUK ◽  
L. B. SHAGALOV ◽  
V. N. BERDYUGIN
Keyword(s):  
Vibrational Spectra ◽  
Trans Isomers ◽  
Cis And Trans Isomers ◽  
Cis And Trans

Vibrational spectra and structures of the cis and trans isomers of linear benzindigo

1981 ◽  
Vol 17 (4) ◽  
pp. 360-363
Author(s):  
T. M. Ivanova ◽  
G. M. Ostapchuk ◽  
L. B. Shagalov ◽  
V. N. Berdyugin
Keyword(s):  
Vibrational Spectra ◽  
Trans Isomers ◽  
Cis And Trans Isomers ◽  
Cis And Trans

A STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE N2O⋯(HX)2 AND ON2⋯(HX)2 WITH X = F, Cl, Br AND CN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350044 ◽  
Author(s):  
NATHÁLIA B. D. LIMA ◽  
MÁRCIA K. D. L. BELARMINO
Keyword(s):  
Nitrous Oxide ◽  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Bond Formation ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Out Of Plane ◽  
Usual Behavior ◽  
Bending Modes ◽  
Stable Structures

Theoretical calculations 6-311++G(d,p) have been performed in order to obtain binding energies and molecular properties of complexes involving nitrous oxide ( N2O ) and two HX (X = F, Cl, Br and CN ) molecules. Our calculations have revealed the existence of eleven stable structures. The vibrational changes which take place in the HX acid after complexation follow the usual behavior: the HX stretching frequency is shifted downward whereas its IR intensity is much enhanced. The new vibrational modes arising upon H-bond formation, were verified, especially, those associated with the out-of-plane and in-plane HX bending modes, which are pure rotations in the HX isolated molecule.

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