Simulation of Infrared Spectra for β-Hairpin Peptides Stabilized by an Aib-Gly Turn Sequence:  Correlation between Conformational Fluctuation and Vibrational Coupling

2006 ◽  
Vol 110 (46) ◽  
pp. 23590-23602 ◽  
Author(s):  
Joohyun Kim ◽  
Rong Huang ◽  
Jan Kubelka ◽  
Petr Bouř ◽  
Timothy A. Keiderling
Keyword(s):  
Infrared Spectra ◽  
Vibrational Coupling ◽  
Sequence Correlation ◽  
Conformational Fluctuation ◽  
Hairpin Peptides

THE INFRARED SPECTRA OF MALONATES AND OXALATES: TEMPERATURE EFFECT

1959 ◽  
Vol 37 (7) ◽  
pp. 1146-1152 ◽  
Author(s):  
R. A. Abramovitch
Keyword(s):  
Carbon Tetrachloride ◽  
Temperature Effect ◽  
Infrared Spectra ◽  
Temperature Effects ◽  
Liquid Films ◽  
Vibrational Coupling ◽  
Rotational Isomers ◽  
Acetonitrile Solutions ◽  
Definite Temperature

The infrared spectra of a number of malonates and oxalates (as liquid films) were examined at various temperatures and narrower slit widths than had previously been used. The absorption in the 5.8 μ region is very complex, at least four bands being observed in each case. Small but definite temperature effects were recorded for both types of esters. At somewhat wider slit widths only two bands were observed, these occasionally having indistinct shoulders. The spectra of some of the compounds were also measured in both carbon tetrachloride and acetonitrile solutions (two bands observed in each case) and the ratios of the intensities of the two bands compared. A possible explanation of the effects observed is that at least two rotational isomers can exist for each compound and that vibrational coupling of the carbonyl stretching frequencies can occur in each of the rotational isomers.

The wavenumbers of C=O stretching vibrations of maleinimides

1985 ◽  
Vol 50 (6) ◽  
pp. 1305-1311 ◽  
Author(s):  
Alexander Perjéssy ◽  
Manfred Augustin ◽  
Manfred Köhler
Keyword(s):  
Experimental Data ◽  
Infrared Spectra ◽  
Linear Correlation ◽  
Vibrational Coupling ◽  
Stretching Vibrations

The infrared spectra in the region of fundamental C=O stretching vibrations in tetrachloromethane and chloroform were measured for 59 maleinimide derivatives. A linear correlation between the wavenumbers of symmetric and antisymmetric C=O stretching vibrations was found for a series of 102 experimental data obtained in both solvents. The slope of the νs(C=O) vs νas(C=O) dependence as well as the degree of the vibrational coupling in imide system were discussed and compared with those for analogical five-membered cyclic 1,3-diketones.

Infrared Studies of Water in Crystalline Hydrates: K2CuCl4•2H2O

1974 ◽  
Vol 52 (7) ◽  
pp. 1029-1041 ◽  
Author(s):  
Gwen H. Thomas ◽  
Michael Falk ◽  
Osvald Knop
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Distinct Type ◽  
Vibrational Coupling ◽  
Infrared Studies ◽  
Crystalline Hydrates

Infrared spectra of polycrystalline K2CuCl4•2H2O at different degrees of deuteration were recorded, between 4000 and 300 cm−1, at temperatures from −160 to 90 °C. The spectra confirm the existence of only one crystallographically distinct type of water molecule in the structure, on sites of symmetry C2r. Vibrational coupling of the bending fundamentals of the water molecule has been analyzed in detail. It is shown that the existence and magnitude of such coupling may be used to predict, from the spectrum of a hydrate, the manner in which a water molecule participates in the crystal structure. The structure and the vibrational spectra of K2CuCl4•2H2O are compared with those of the closely related CuCl2•2H2O.

Raman and Infrared Spectra of (2‘S)-[2‘-2H]Thymidine:  Vibrational Coupling between Deoxyribosyl and Thymine Moieties and Structural Implications

1997 ◽  
Vol 119 (8) ◽  
pp. 2025-2032 ◽  
Author(s):  
Masamichi Tsuboi ◽  
Mamoru Komatsu ◽  
Junichi Hoshi ◽  
Etsuko Kawashima ◽  
Takeshi Sekine ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Vibrational Coupling

Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

2011 ◽  
Vol 115 (41) ◽  
pp. 11872-11878 ◽  
Author(s):  
Laura Zanetti Polzi ◽  
Isabella Daidone ◽  
Massimiliano Anselmi ◽  
Giuliano Carchini ◽  
Alfredo Di Nola ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Hairpin Peptides ◽  
Dynamics Simulations

The Vibrational Spectra and Structure of Crystalline Oxanilide

1979 ◽  
Vol 33 (1) ◽  
pp. 32-36 ◽  
Author(s):  
G. N. R. Tripathi ◽  
J. E. Katon
Keyword(s):  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Trans Configuration ◽  
Spectral Features ◽  
Vibrational Coupling ◽  
Laser Raman ◽  
Fundamental Frequencies

Laser Raman and infrared spectra of crystalline oxanilide have been investigated in the region 4000 to 40 cm−1. Spectral features support a trans configuration for the molecule. Vibrational coupling between the two phenyl groups is observed to be negligible. The fundamental frequencies identified in the spectra are tentatively assigned to approximate amide and phenyl modes.

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