NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study

Ataç, Ahmet; Karabacak, M.; Karaca, Caglar; Kose, Etem

doi:10.1016/j.saa.2011.09.048

Cited by 59 publications

(9 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Because of the electronic environment of the proton, these chemical shifts can change. Electron-withdrawing atom or group (hydrogen attached or nearby) can decrease the shielding and move the resonance of attached proton towards to a higher frequency, while electron-donating atom or group increases the shielding and moves the resonance towards to a lower frequency [52,53] There are also six carbon atoms (in the aromatic ring) in the title molecule. The aromatic carbons give resonances in overlapped areas of the NMR spectrum with chemical shift values from 100 to 150 ppm [54,55].…”

Section: Nmr Spectrummentioning

confidence: 99%

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

Karabacak

Kose

Sas

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

View full text Add to dashboard Cite

Section: Nmr Spectrummentioning

confidence: 99%

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

Karabacak

Kose

Sas

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

View full text Add to dashboard Cite

“…The development of fast digital computers has opened the possibility of solving the electronic Schrodinger equation while utilizing approximations for interesting systems [19]. HF and DFT methods are extensively used to determine the molecular structures and vibrational spectra for small and large sized chemical molecules at cheap computational cost [20][21][22][23][24][25][26][27][28][29][30][31].…”

Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

View full text Add to dashboard Cite

Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N 4 donor sets derived from the condensation of isonitroso-p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13 C and 1 H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

show abstract

“…The C-N stretching usually lies in the region of 1400-1200 cm -1 [62,63]. In this study, the C-N stretching vibrations are identified at 1296, 1215cm -1 in the FT-IR and at 1294, 1250 and 1216 cm -1 in the FTRaman spectra.…”

Section: C-n and C-s Vibrationsmentioning

confidence: 48%

Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents

Al-Alshaikh

Muthu

Al‐Abdullah

et al. 2016

Maced. J. Chem. Chem. Eng.

View full text Add to dashboard Cite

In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500−4000 cm −1 . The vibrational analysis was aided by an electronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments were based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra was proposed. The complete vibrational assignments were performed based on the potential energy distribution (PED). The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. In addition, the first-order hyperpolarizability, NBO, HOMO and LUMO energies, Fukui function and the molecular electrostatic potential were computed.Keywords: DFT; FT-IR spectra; FT-Raman spectra; Fukui function; N′-(arylmethylidene)-thiophene-2-carbohydrazide СТРУКТУРНА И СПЕКТРОСКОПСКА КАРАКТЕРИЗАЦИЈА НА N′-[(1E)-(4-ФЛУОРОФЕНИЛ)МЕТИЛИДЕН]ТИОФЕН-2-КАРБОХИДРАЗИД, ПОТЕНЦЈАЛЕН ПРЕКУРЗОР НА БИОАКТИВНИ СРЕДСТВАВо оваа студија е извршена вибрациона спектрална анализа на наведеното соединение со помош на FT-IR и FT-раманската спектроскопија во опсегот од 500−4000 cm −1 . Вибрационата анализа беше помогната со пресметка на електронската структура базирана на B3LYP/6-311++G(d,p) како основен сет. Пресметани се молекулските рамнотежни геометрии, IR и раманските интензитети и хармониските вибрациони фреквенции. Асигнирањето е засновано врз експерименталните IR и рамански спектри и е предложена целосна асигнација на добиените спектри. Комплетните вибрациони асигнации се извршени врз основа на распределбата на потенцијалната енергија (PED). Термодинамичките својства на наведеното соединение се пресметани на различни температури, со што е добиена корелацијата меѓу топлинскиот капацитет (C), ентропијата (S) и промените во енталпијата (Н) и температурата. Покрај тоа се пресметани хиперполаризабилноста од прв ред, NBO, HOMO и LUMO енергиите, функцијата на Fukui и молекулскиот елетростатички потенцијал.Клучни зборови: DFT; FT-IR спектри; FT-рамански спектри; функција на Fukui;N′-(арилметилиден)тиофен-2-карбохидрзид

show abstract

NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study

Cited by 59 publications

References 34 publications

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents

Contact Info

Product

Resources

About