Spectroscopic measurements and DFT calculations of vibrational frequencies of perylene and its derivatives in THz region

2009 ◽  
Author(s):  
Yusuke Izutani ◽  
Keiko Kit ◽  
Toshiaki Osuga ◽  
Seiji Tsuzuki
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies ◽  
Spectroscopic Measurements

DFT Calculations of Vibrational Frequencies of Carbon–Nitrogen Clusters: Raman Spectra of Carbon Nitrides

2010 ◽  
Vol 21 (2) ◽  
pp. 197-210 ◽  
Author(s):  
Ahmad Nazrul Rosli ◽  
Noriza Ahmad Zabidi ◽  
Hasan A. Kassim ◽  
Keshav N. Shrivastava
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Vibrational Frequencies ◽  
Carbon Nitrides

scholarly journals Synthesis of New C-3 Substituted Kynurenic Acid Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 937 ◽  
Author(s):  
Bálint Lőrinczi ◽  
Antal Csámpai ◽  
Ferenc Fülöp ◽  
István Szatmári
Keyword(s):  
Dft Calculations ◽  
Tertiary Amine ◽  
Mannich Reaction ◽  
Kynurenic Acid ◽  
Side Chains ◽  
Aromatic System ◽  
Spectroscopic Measurements ◽  
Tautomer Form ◽  
Influence Of Substituents

The application of kynurenic acid (KYNA) as an electron-rich aromatic system in the modified Mannich reaction has been examined. The extension possibility of the reaction was tested by using amines occurring in a number of bioactive products, such as morpholine, piperidine, or N-methylpiperazine and aldehydes of markedly different reactivities, like formaldehyde and benzaldehyde. The influence of substituents attached to position 3 on the aminoalkylation was also investigated. Thus, reactions of 3-carbamoyl-substituted precursors with tertiary amine containing side-chains were also tested to afford new KYNA derivatives with two potential cationic centers. By means of NMR spectroscopic measurements, supported by DFT calculations, the dominant tautomer form of KYNA derivatives was also determined.

Comparative Studies of H+(C6H6)(H2O)1,2 and H+(C5H5N)(H2O)1,2 by DFT Calculations and IR Spectroscopy

2004 ◽  
Vol 57 (12) ◽  
pp. 1153 ◽  
Author(s):  
Chanchal Chaudhuri ◽  
Chih-Che Wu ◽  
Jyh-Chiang Jiang ◽  
Huan-Cheng Chang
Keyword(s):  
Density Functional Theory ◽  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Proton Affinity ◽  
Comparative Studies ◽  
Density Functional ◽  
Functional Theory ◽  
Spectroscopic Measurements ◽  
Vibrational Predissociation

Protonated benzene–water and pyridine–water complexes have been investigated by density functional theory (DFT) calculations and infrared (IR) spectroscopy. The calculations performed at the B3LYP/6–31+G* level predict that there exist several stable isomers for H+(C6H6)(H2O)1,2 with two distinct ion cores, C6H7+ and H3O+. In contrast, only the C5H5NH+-centred form can be found for H+(C5H5N)(H2O)1,2, arising from the higher proton affinity of pyridine compared to that of benzene and water. Vibrational predissociation spectroscopic measurements of H+(C6H6)(H2O)2 and H+(C5H5N)(H2O)2 support the predictions.

scholarly journals DFT Calculations of Vibrational Frequencies of Aluminum and Phosphorous Doped-Carbon Clusters

2013 ◽  
Vol 25 (8) ◽  
pp. 4735-4740
Author(s):  
Maqsood Ahmad Malik ◽  
Firdosa Nabi ◽  
Christopher G. Jesudason ◽  
Shaeel Ahmed Al-Thabaiti
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies ◽  
Carbon Clusters

Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters

1997 ◽  
Vol 380 (1) ◽  
pp. 83-90 ◽  
Author(s):  
Manuel Pérez Jigato ◽  
Kausala Somasundram ◽  
Volker Termath ◽  
Nicholas C. Handy ◽  
David A. King
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies ◽  
Pd Clusters
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