Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

Koşar, Başak; Albayrak, Çiğdem

doi:10.1016/j.saa.2010.09.016

Cited by 635 publications

(199 citation statements)

References 39 publications

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“…In the recent years, because of potential applications in modern communication technology, data storage, telecommunication, dependent on the efficiency of electronic communication between acceptor and the donor groups as that will be the key to intramolecular charge transfer [37,38].…”

Section: First Order Polarizability and Hyper Polarizabilitymentioning

confidence: 99%

Electronic Structure, Nonlinear Optical Properties and Spectroscopic Studies of 4-Methyl-3-Nitropyridine-1-Carbonitrile using Density Functional Theory

Ragavan¹,

Prakasam²,

Anbarasan³

2017

IJASE

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ABSTRACT:The structural, electronic, and spectroscopic properties of 4-Methyl-3-nitropyridine-1-carbonitrile (4MNC) have been investigated from theoretical and vibrational spectroscopic point of view employing quantum chemical method utilizing GAUSSIAN 09. A detailed study of geometrical parameters, Infrared and Raman spectra, and electronic properties were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr (B3LYP) and HF Methods by employing 6-311++G(d,p) basis sets. The FTIR and FT-Raman Spectra has been recorded using Fourier transform FT-IR and FT-Raman spectroscopy in the region 4000-400 cm -1 .The energy gap between Highest Occupied Molecular Orbital (HOMO) -Lowest Unoccupied Molecular Orbital (LUMO) is measured. The HOMO and LUMO study suggests the existence of charge transfer within the molecule. The NLO properties such as polarizability (αtot) and molecular first order hyperpolarizability (β) and thermodynamic analysis of the title compound are computed with DFT/B3LYP and HF 6-311++G (d,p) level of theory. These results indicate that 4-Methyl-3-nitropyridine-1-carbonitrile could be candidate compounds for the potential use in application such as solar cells and biochemistry.

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Section: First Order Polarizability and Hyper Polarizabilitymentioning

confidence: 99%

Electronic Structure, Nonlinear Optical Properties and Spectroscopic Studies of 4-Methyl-3-Nitropyridine-1-Carbonitrile using Density Functional Theory

Ragavan¹,

Prakasam²,

Anbarasan³

2017

IJASE

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“…Analysis of frontier molecular orbitals is crucial to understand the physicochemical properties of molecules, because the energy gap between HOMO and LUMO determines the kinetic stability, chemical reactivity, optical polarizability and chemical hardness-softness of the molecule [20] [21,22].…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

“…Aromatic compounds commonly exhibit multiple weak bands in the region of 3100-3000 cm −1 due to aromatic C-H stretching vibrations which are not appreciably affected by the nature of substituents [22]. MIMIM exhibited one C-H stretching vibration mode at 3074 cm −1 in its FT-IR spectrum.…”

Section: C-h Vibrationsmentioning

confidence: 99%

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Al-Wabli

Govindarajan²,

Almutairi

et al. 2017

Open Chemistry

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(5-Methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone (MIMIM) is a bis-indolic derivative that can be used as a precursor to a variety of melatonin receptor ligands. In this work, the energetic and spectroscopic profiles of MIMIM were studied by a combined DFT and experimental approach. The IR, Raman, UV-Vis, 1 H NMR and 13 C NMR spectra were calculated by PBEPBE and B3LYP methods, and compared with experimental ones. Results showed good agreement between theoretical and experimental values. Mulliken population and natural bond orbital analysis were also performed by time-dependent DFT approach to evaluate the electronic properties of the title molecule.

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“…LUMO energy, on the other hand, determine the ability to accept an electron in a chemical change. LUMO-HOMO energy gap reflects the chemical hardness-softness and polarizability of the molecule and hence its biological activity [48,49].…”

Section: Frontier Orbital Analysismentioning

confidence: 99%

Heteroaromatization with 4-phenyldiazenyl-1-naphthol. Part III: One-pot synthesis and DFT study of 4H-naphthopyran derivatives

2017

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A one pot three component reaction of 4-phenyldiazenyl-1-naphthol (1), p-chloro benzaldehyde (2) and malononitrile or ethyl cyanoacetate (3) in ethanol/piperidine under reflux afforded 2-amino-4-(p-chlorophenyl)-6-phenyldiazenyl-4H-naphtho[1,2-b]pyrano-3-carbonitrile (4a) and ethyl 2-amino-4-(p-chlorophenyl)-6-phenyldiazenyl-4H-naphtho[1,2-b]pyrano -3-carboxylate (4b). Structure of these compounds was established on the basis of IR, 1 H NMR, 13 C NMR, Mass and UV-Vis spectra. Molecular geometry of compounds 4a and b was obtained at B3LYP/6-31+G(d) level. Two tautomers and two conformers were geometrically optimized. The tautomers are separated by about 7.942 kcal/mol while rotational conformers are only separated by 0.511 kcal/mol. Molecular reactivity descriptors including global electrophilicity, hardness, softness and local condensed Fukui functions were computed and discussed. Frontier molecular orbitals (HOMO and LUMO) were also computed. KEYWORDS

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Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

Cited by 635 publications

References 39 publications

Electronic Structure, Nonlinear Optical Properties and Spectroscopic Studies of 4-Methyl-3-Nitropyridine-1-Carbonitrile using Density Functional Theory

Electronic Structure, Nonlinear Optical Properties and Spectroscopic Studies of 4-Methyl-3-Nitropyridine-1-Carbonitrile using Density Functional Theory

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Heteroaromatization with 4-phenyldiazenyl-1-naphthol. Part III: One-pot synthesis and DFT study of 4H-naphthopyran derivatives

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