Experimental and computational IR spectroscopic studies on the transmission of substituent effects on N—H, C=N, B—N and B—O bond stretching frequencies in 3,5-disubstituted-1,2,4,5-oxadiazaboroles

2018 ◽  
Vol 59 (4) ◽  
Keyword(s):  
Substituent Effects ◽  
Spectroscopic Studies ◽  
Bond Stretching ◽  
Ir Spectroscopic

scholarly journals Substituent effect on IR, 1H and 13C NMR spectral data in n-(substituted phenyl)-2-cyanoacetamides: A correlation study

2013 ◽  
Vol 19 (1) ◽  
pp. 67-78 ◽  
Author(s):  
Aleksandar Marinkovic ◽  
Dominik Brkic ◽  
Jelena Martinovic ◽  
Dusan Mijin ◽  
Milos Milcic ◽  
...  
Keyword(s):  
Spectral Data ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Spectroscopic Studies ◽  
Correlation Study ◽  
1H And 13C Nmr ◽  
Linear Free Energy ◽  
Energy Relationships ◽  
Ir Spectroscopic

Linear free energy relationships (LFER) were applied to the IR, 1H and 13C NMR spectral data of N-(substituted phenyl)-2-cyanoacetamides. A variety of substituents were employed for phenyl substitution and fairly good correlations were obtained using the simple Hammett and the Hammett-Taft dual substituent parameter equations. The correlation results of the substituent induced 13C NMR chemical shifts (SCS) of the C1, C=O and N-H atom indicated different sensitivity with respect to electronic substituent effects. A better correlation of the SCSC=O with a combination of electrophilic and nucleophilic substituent constants indicated a significant contribution of extended resonance interaction (?-delocalization) within the ?1-unit. The conformations of the investigated compounds were studied using the DFT B3LYP/6-311G method and, together with the results of 13C NMR and IR spectroscopic studies, a better insight into the influence of such a structure on the transmission of electronic substituent effects was obtained.

Gas Cell Infrared and Attenuated Total Reflection Infrared Spectroscopic Studies for Organic–Inorganic Interactions in Adsorption of Fulvic Acid on the Goethite Surface Generating Carbon Dioxide

2021 ◽  
pp. 000370282199121
Author(s):  
Yuki Nakaya ◽  
Satoru Nakashima ◽  
Takahiro Otsuka
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Fulvic Acid ◽  
Spectroscopic Studies ◽  
Reaction Model ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Gas Cell ◽  
Rate Determining Step ◽  
Ir Spectroscopic

The generation of carbon dioxide (CO2) from Nordic fulvic acid (FA) solution in the presence of goethite (α-FeOOH) was observed in FA–goethite interaction experiments at 25–80 ℃. CO2 generation processes observed by gas cell infrared (IR) spectroscopy indicated two steps: the zeroth order slower CO2 generation from FA solution commonly occurring in the heating experiments of the FA in the presence and absence of goethite (activation energy: 16–19 kJ mol–1), and the first order faster CO2 generation from FA solution with goethite (activation energy: 14 kJ mol–1). This CO2 generation from FA is possibly related to redox reactions between FA and goethite. In situ attenuated total reflection infrared (ATR-IR) spectroscopic measurements indicated rapid increases with time in IR bands due to COOH and COO– of FA on the goethite surface. These are considered to be due to adsorption of FA on the goethite surface possibly driven by electrostatic attraction between the positively charged goethite surface and negatively charged deprotonated carboxylates (COO–) in FA. Changes in concentration of the FA adsorbed on the goethite surface were well reproduced by the second order reaction model giving an activation energy around 13 kJ mol–1. This process was faster than the CO2 generation and was not its rate-determining step. The CO2 generation from FA solution with goethite is faster than the experimental thermal decoloration of stable structures of Nordic FA in our previous report possibly due to partial degradations of redox-sensitive labile structures in FA.

Far-IR spectroscopic studies on zeolite NaCaA

1993 ◽  
Vol 211 (2-3) ◽  
pp. 214-219 ◽  
Author(s):  
R.V. Jasra ◽  
N.V. Choudary ◽  
K.V. Rao ◽  
G.C. Pandey ◽  
S.G.T. Bhat
Keyword(s):  
Spectroscopic Studies ◽  
Ir Spectroscopic

IR spectroscopic studies of Ru3(CO)12 interaction with disperse metallic palladium supported on SiO2

1984 ◽  
Vol 26 (1-2) ◽  
pp. 79-84 ◽  
Author(s):  
Yu. A. Ryndin ◽  
L. V. Gorodova ◽  
O. V. Tyunina ◽  
A. A. Davydov ◽  
Yu. I. Yermakov
Keyword(s):  
Spectroscopic Studies ◽  
Metallic Palladium ◽  
Ir Spectroscopic

CP-MAS and FT-IR spectroscopic studies of new derivatives of gossypol in solid

2005 ◽  
Vol 751 (1-3) ◽  
pp. 151-155 ◽  
Author(s):  
Piotr Przybylski ◽  
Grzegorz Bejcar ◽  
Wojciech Schilf ◽  
Bogumil Brzezinski ◽  
Franz Bartl
Keyword(s):  
Spectroscopic Studies ◽  
Ft Ir ◽  
Ir Spectroscopic ◽  
Derivatives Of

scholarly journals Synthesis and Characterization of [2-CH3CH2C6H4NH3]6P6O18⋅4H2O

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Houda Marouani ◽  
Salem Slayyem Al-Deyab ◽  
Mohamed Rzaigui
Keyword(s):  
Hydrogen Bonds ◽  
Electrostatic Interactions ◽  
Three Dimensional ◽  
Spectroscopic Studies ◽  
Monoclinic System ◽  
Dimensional Network ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Ir Spectroscopic

Single crystals of [2-CH3CH2C6H4NH3]6P6O18⋅4H2O are synthesized in aqueous solution by the interaction of cyclohexaphosphoric acid and 2-ethylaniline. This compound crystallizes in the monoclinic system with P21/c space group the unit cell dimensions are: a=16.220(4) Å, b=10.220(5) Å, c=20.328(4) Å, β=113.24(3)∘, Z=2, and V=3096.5(18) Å3. The atomic arrangement can be described by layers formed by cyclohexaphosphate anions P6O186− and water molecules connected by hydrogen bonds O–H⋯O. These inorganic layers are developed around bc planes at x=1/2 and are interconnected by the H-bonds created by ammonium groups of organic cations. All the hydrogen bonds, the van der Waals contacts and electrostatic interactions between the different entities give rise to a three-dimensional network in the structure and add stability to this compound. The thermal behaviour and the IR spectroscopic studies of this new cyclohexaphosphate are discussed.

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