Argon matrix Raman spectroscopic and aggregation model density function theoretical study of methyl isothiocyanate

2019 ◽  
Vol 50 (8) ◽  
pp. 1217-1225 ◽  
Author(s):  
Maozhu Liu ◽  
Yanying Zhao ◽  
Fengqi Wu ◽  
Huigang Wang ◽  
Xuming Zheng
Keyword(s):  
Density Function ◽  
Theoretical Study ◽  
Methyl Isothiocyanate ◽  
Argon Matrix ◽  
Aggregation Model ◽  
Raman Spectroscopic

Density function theoretical study on the complex involved in Th atom-activated C–C bond in C 2 H 6

2016 ◽  
Vol 25 (6) ◽  
pp. 063102 ◽  
Author(s):  
Qing-Qing Wang ◽  
Peng Li ◽  
Tao Gao ◽  
Hong-Yan Wang ◽  
Bing-Yun Ao
Keyword(s):  
Density Function ◽  
Theoretical Study

Experimental and Theoretical Study of the XYO (X, Y = Cl, Br) Light-Induced Interconversion in Argon Matrix

1998 ◽  
Vol 102 (43) ◽  
pp. 8222-8229 ◽  
Author(s):  
P. Chaquin ◽  
M. E. Alikhani ◽  
M. Bahou ◽  
L. Schriver-Mazzuoli ◽  
A. Schriver
Keyword(s):  
Theoretical Study ◽  
Argon Matrix

A novel Raman spectroscopic approach to identify polymorphism in leflunomide: a combined experimental and theoretical study

2015 ◽  
Vol 47 (4) ◽  
pp. 468-475 ◽  
Author(s):  
Poornima Sharma ◽  
Debraj Gangopadhyay ◽  
Sima Umrao ◽  
Shiv Kumar ◽  
A. K. Ghosh ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Raman Spectroscopic

Infrared spectra of tautomers and rotamers of 9-methylguanine. An experimental and theoretical study

1991 ◽  
Vol 69 (11) ◽  
pp. 1705-1720 ◽  
Author(s):  
K. Szczepaniak ◽  
M. Szczesniak ◽  
W. Szajda ◽  
W. B. Person ◽  
J. Leszczynski
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Electronic Absorption ◽  
Ab Initio Calculation ◽  
Theoretical Study ◽  
Free Energies ◽  
Argon Matrix ◽  
Tautomeric Forms ◽  
Infrared Studies

Both amino-oxo and amino-hydroxy tautomeric forms of 9-methylguanine have been identified in approximately equal abundance in. infrared studies of these molecules isolated in the hydrophobic environment of an argon matrix at 12 K. The amino-hydroxy tautomer occurs in two different rotamers correlated with the rotation of the OH group. The ratio of concentrations of the two rotamers is sensitive to UV irradiation, and this ratio then relaxes to an equilibrium value after irradiation is stopped. This sensitivity allows us to separate the experimental spectra related to the oxo tautomer and to each of the rotamers of the hydroxy tautomer. The relative concentrations of the amino-oxo and amino-hydroxy tautomers ([a-o]/[a-h] = K(o-h) = 1.0 ± 0.3) and of the two rotamers (K(h1-h2) = 0.31 ± 0.10 in an argon matrix at 12 K and about 30 ± 15 in the vapor at 470 K) are estimated from the observed relative infrared absorbances. From these relative concentrations the differences between the free energies of the tautomers (ΔG470 (o-h) = 0 ± 0.5 kJ mol−1) and of the two rotamers (ΔG(h1-h2) = 0.12 ± 0.03 kJ mol−1 in the argon matrix at 12 K and ΔG470 between +2 and −13 kJ mol−1 in the vapor at 470 K) have been estimated. The electronic absorption spectrum of 9-methylguanine isolated in the argon matrix at 12 K and the effect of brief ultraviolet irradiation on it have also been studied. In an effort to interpret the experimental results, ab initio calculations of the infrared spectra have been made for 9-methylguanine at the 3-21G//3-21G level. Comparison with the experimental spectra is of some help with the assignment of the infrared spectra for the different tautomers. Key words: 9-methylguanine, tautomerism, infrared and ultraviolet spectra, matrix isolation, ab initio calculation.

Hydration of L-tyrosine in Aqueous Solution. An FT-IR and Raman Spectroscopic and Theoretical Study

2010 ◽  
Author(s):  
Ana E. Ledesma ◽  
Christian D. Contreras ◽  
Hernán E. Lanús ◽  
Silvia A. Brandán ◽  
P. M. Champion ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study ◽  
Raman Spectroscopic ◽  
Ft Ir ◽  
Ir And Raman

Theoretical Study of the Luminescent States and Electronic Spectra of UO2Cl2in an Argon Matrix

2011 ◽  
Vol 7 (10) ◽  
pp. 3293-3303 ◽  
Author(s):  
Jing Su ◽  
Yi-Lei Wang ◽  
Fan Wei ◽  
W.H.E. Schwarz ◽  
Jun Li
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study ◽  
Argon Matrix

A theoretical study on the morphological phase diagram of supported lipid bilayers

2017 ◽  
Vol 19 (25) ◽  
pp. 16897-16903
Author(s):  
Xian Kong ◽  
Diannan Lu ◽  
Jianzhong Wu ◽  
Zheng Liu
Keyword(s):  
Phase Diagram ◽  
Density Function ◽  
Lipid Bilayers ◽  
Theoretical Study ◽  
Function Theory ◽  
Density Function Theory ◽  
Supported Lipid Bilayers

A morphological phase diagram is constructed using classical density function theory (CDFT).

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