Structural behavior of neutral, protonated, and deprotonated l-valine in aqueous solutions: a combined study using chirality sensitive (VCD) and non sensitive (IR and Raman) vibrational spectroscopies and quantum chemical calculations

2015 ◽  
Vol 26 (23) ◽  
pp. 1314-1327 ◽  
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González
Keyword(s):  
Aqueous Solutions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structural Behavior ◽  
Vibrational Spectroscopies ◽  
Ir And Raman

scholarly journals Synthesis and Characterisation of Molecular Polarised-Covalent Thorium-Rhenium and -Ruthenium Bonds

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 30
Author(s):  
Joseph P. A. Ostrowski ◽  
Ashley J. Wooles ◽  
Stephen T. Liddle
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Raman Spectroscopic ◽  
Ir And Raman ◽  
Alkane Elimination

Separate reactions of [Th{N(CH2CH2NSiMe2But)2(CH2CH2NSi(Me)(But)(μ-CH2)]2 (1) with [Re(η5-C5H5)2(H)] (2) or [Ru(η5-C5H5)(H)(CO)2] (3) produced, by alkane elimination, [Th(TrenDMBS)Re(η5-C5H5)2] (ThRe, TrenDMBS = {N(CH2CH2NSiMe2But)3}3-), and [Th(TrenDMBS)Ru(η5-C5H5)(CO)2] (ThRu), which were isolated in crystalline yields of 71% and 62%, respectively. Complex ThRe is the first example of a molecular Th-Re bond to be structurally characterised, and ThRu is only the second example of a structurally authenticated Th-Ru bond. By comparison to isostructural U-analogues, quantum chemical calculations, which are validated by IR and Raman spectroscopic data, suggest that the Th-Re and Th-Ru bonds reported here are more ionic than the corresponding U-Re and U-Ru bonds.

Impact of Fluorination and Chlorination on the Electronic Structure, Topology and in-Plane Ring Normal Modes of Pyridine

2021 ◽  
Author(s):  
Enrico Benassi ◽  
Tamara Vaganova ◽  
Evgenij V Malykhin ◽  
Haiyan Fan
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Normal Modes ◽  
Ir And Raman Spectroscopy ◽  
Structure Topology ◽  
Ft Ir ◽  
Ir And Raman

Seven partially and fully fluorinated/chlorinated pyridines were investigated by means of FT-IR and Raman spectroscopy combined with quantum chemical calculations with the main aim to detect how the nature and...

IR and Raman studies, and DFT quantum chemical calculations of the vibrational levels for α-4-methylbenzophenone

2007 ◽  
Vol 43 (1) ◽  
pp. 165-176 ◽  
Author(s):  
W. Sąsiadek ◽  
E. Kucharska ◽  
J. Hanuza ◽  
M. Mączka ◽  
A.A. Kaminskii ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Vibrational Levels ◽  
Ir And Raman
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