The molecular structures, vibrational spectroscopies (FT-IR and Raman) and quantum chemical calculations of n-alkyltrimethylammonium bromides

2013 ◽  
Vol 115 (5) ◽  
pp. 632-644 ◽  
Author(s):  
Halil Gökce ◽  
Semiha Bahçeli
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Alkyltrimethylammonium Bromides ◽  
Vibrational Spectroscopies ◽  
Ft Ir ◽  
Ir And Raman

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...

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.

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