Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

Porchelvi, E. Elamurugu; Muthu, S.

doi:10.1016/j.saa.2014.06.018

Cited by 48 publications

(8 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The assignment of the C-S stretching vibration in different compounds is difficult. Both the aliphatic and aromatic sulfides have a weak to medium band due to the C-S stretching vibration in the 570-380 cm -1 region [64]. In the present study, the band observed at 540 cm -1 in the FT-IR and 523 cm -1 in the FT-Raman spectra are assigned to the C-S stretching vibration.…”

Section: C-n and C-s Vibrationssupporting

confidence: 57%

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

Section: C-n and C-s Vibrationssupporting

confidence: 57%

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

show abstract

“…The HOMOs and LUMOs are known as Frontier molecular orbitals (FMOs), which played an important role for evaluating molecular chemical stability, chemical reactivity and the hardness/softness of the molecule [48]. The HOMO and LUMO energy, energy gap (ΔE), absolute electronegativity (χ), chemical hardness (η), softness (S) and electrophilicity index (ω) of nppeieoH and [Pd(nppeieo)(ninap)] are listed in Table 2 [49,50]. The HOMO acts as an electron donor, while the LUMO is an electron acceptor.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism

2016

View full text Add to dashboard Cite

Abstract:In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(nppeieo)(ninap)]. The mechanism of the hydrolysis reaction has been theoretically investigated in detail, using density functional theory (DFT) with the B3LYP method. The vibrational and the electronic spectra of nppeieoH and its Pd(II) complex, the HOMO and LUMO analysis, Mulliken atomic charges and molecular electrostatic potential were also performed. The predicted nonlinear optical properties of both compounds are higher than those of urea.

show abstract

“…FMOs, which are the HOMO and the LUMO, are important for some aspects of molecules, such as chemical stability, chemical reactivity, electronegativity (χ), electrophilicity index (ω), and hardness (η)/softness ( S ). − These properties and HOMO and LUMO energies of the final products are listed in Table . The HOMO is an electron donor, while the LUMO acts as an electron acceptor.…”

Section: Resultsmentioning

confidence: 99%

Quantum Chemical Studies of the Substituent Effect on the Reaction of Carbonyl Oxime with Amine

Kaya

2016

J. Phys. Chem. A

View full text Add to dashboard Cite

The reaction of the two different substitue carbonyl oximes (isonitrosoacetylnaphthaline, inanH and nitro-isonitrosoacetophenone, ninapH) with two different amines (1-phenylethanol amine, pea, and ethanol amine, ea) was carried out and characterized by elemental analyses, IR, and (1)H and (13)C NMR spectroscopic methods. As a result of these experimental studies, two different levels for all reactions were determined: (I) formation of imine oxime and (II) rearrangement of imine oxime or formation of amido alcohol. After a mechanism was suggested for all of these reactions, the reaction mechanism of carbonyl oxime with amine was first studied by means of the B3LYP/6-311G(d,p) method. Because of the deficiency of density functional theory (DFT) on dispersion effects, the wB97X-D/6-311G(d,p) method, which includes dispersion correction, was used to obtain the reaction heat and free energy barriers to explain why the formation (imine oxime) and unexpected rearrangement products (amido alcohol) occurred or did not occur. The statistical thermodynamic method was used to obtain the changes in thermodynamic properties of the studied molecules between 100 and 500 K. From a kinetic viewpoint, the slowest step of the reactions is the IN1-TS2-IN2 step, which determines the steps of the reaction kinetics. In addition, spectroscopic properties such as vibrational and NMR chemical shifts were studied for all of the molecules. The frontier molecular orbitals (FMOs), highest occupied molecular orbitals (HOMOs), and lowest unoccupied molecular orbitals (LUMOs) were monitored for all of the molecules.

show abstract

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

Cited by 48 publications

References 42 publications

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

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

Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism

Quantum Chemical Studies of the Substituent Effect on the Reaction of Carbonyl Oxime with Amine

Contact Info

Product

Resources

About