Structure and IR spectroscopic behaviour of the molecular complex of 4-acetylpyridine with pentachlorophenol

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

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IR-spectroscopic behaviour of AA′BO4 oxides belonging to the K2NiF4 structural type

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2003.08.071 ◽

2004 ◽

Vol 368 (1-2) ◽

pp. 130-134 ◽

Cited By ~ 18

Author(s):

Araceli E Lavat ◽

Enrique J Baran

Keyword(s):

Structural Type ◽

Spectroscopic Behaviour ◽

Ir Spectroscopic

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FOURIER-TRANSFORM MICROWAVE AND MILLIMETERWAVE SPECTROSCOPY OF THE H2-HCN MOLECULAR COMPLEX

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.rh07 ◽

2015 ◽

Author(s):

Keiichi Tanaka ◽

Yasuki Endo ◽

Masakazu Nakajima ◽

Yoshihiro Sumiyoshi ◽

Kensuke Harada

Keyword(s):

Fourier Transform ◽

Molecular Complex

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IR SPECTROSCOPIC STUDY OF Н COMPLEXES OF DIOXOLANE DERIVATIVES WITH METHANOL IN СCl4 SOLUTIONS

Журнал структурной химии ◽

10.15372/jsc20170434 ◽

2017 ◽

Keyword(s):

Spectroscopic Study ◽

Ir Spectroscopic

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Spectral Investigation on the Growth and Characterization of NLO Crystals of Thiourea Succinic Acid Single Crystal.

International Journal of Science Technology and Humanities ◽

10.26524/ijsth58 ◽

2015 ◽

Vol 2 (2) ◽

pp. 70-73

Author(s):

Kannan.P ◽

Thambidurai.S ◽

Suresh.N

Keyword(s):

Single Crystal ◽

Succinic Acid ◽

Slow Evaporation Technique ◽

Absorption Studies ◽

Dta Analysis ◽

Evaporation Technique ◽

Ft Ir ◽

Ir Spectroscopic ◽

Thermal Stability Of

Growth of optically transparent single crystals of thiourea succinic acid (TUSA) was grown successfully from aqueous solution by slow evaporation technique. The crystal structure was elucidated using the single crystal XRD. The various functional groups and the modes of vibrations were identified by FT-IR spectroscopic analysis. The optical absorption studies indicate that the optical transparency window is quite wide making its suitable for NLO applications. Thermal stability of the crown crystal carried out by TGA-DTA analysis.

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