X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine

Rofouei, Mohammad Kazem; Sohrabi, Nasrin; Shamsipur, Mojtaba; Fereyduni, Ehsan; Saravanakumar, A.; Sundaraganesan, N.

doi:10.1016/j.saa.2010.03.009

Cited by 30 publications

(25 citation statements)

References 30 publications

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“…The electron donor/acceptor capabilities play a very important role in shaping the structural and electronic properties of the molecules. The optimized bond lengths of C-C in the phenyl ring fall in the range from 1.388 to 1.418 Å at B3LYP/6-311G* level of theory while 1.375 to 1.407 Å at HF/6-311 + G** level of theory, which are in good agreement with experimental evidences 1.378-1.407 Å (Rofouei et al, 2010). The optimized C6-N2 bond length is in range 1.438-1.454 Å at B3LYP/6-31G* level of theory.…”

Section: Molecular Geometriessupporting

confidence: 83%

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Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives

Al‐Sehemi

Alamri

2017

Arabian Journal of Chemistry

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Different N,N-diacylaniline derivatives such as N-acetyl-N-(2have been synthesized and characterized by FTIR and NMR techniques. The ground state geometries have been optimized by using density functional theory (DFT) at B3LYP/6-31G* level. The frequencies have been computed at the same level of theory. To shed light on the rotational barrier, the electron correlation has been taken into account. The steric effect of o-substituents twists the aromatic ring out of planarity with the imide moieties, creating an axis of chirality. The introduction of different substituents on the benzene ring causes some changes in the ring C-C bond distances. The observed vibrational assignments and analysis of DAA (2f) have been discussed in terms of fundamental bands.ª 2013 Production and hosting by Elsevier B.V. on behalf of King Saud University.

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Section: Molecular Geometriessupporting

confidence: 83%

“…The optimized C6-N2 bond length is in range 1.438-1.454 Å at B3LYP/6-31G* level of theory. The experimental C6-N2 bond length is reported as 1.413 Å (Rofouei et al, 2010).…”

Section: Molecular Geometriesmentioning

confidence: 99%

Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives

Al‐Sehemi

Alamri

2017

Arabian Journal of Chemistry

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“…Table 2. These CAC stretching modes have been observed at 1589 and 1516 cm À1 in FT-IR and 1596 and 1541 cm À1 in FT-Raman spectra by Rofouei et al [57]. All these calculated values are in good agreement with the experimental data.…”

Section: Ring 3 Vibrationssupporting

confidence: 79%

“…The ring carbon-carbon stretching vibrations occur in the region 1625-1430 cm À1 . In general, the bands are of variable intensity and are observed at 1625-1590, 1590-1575, 1540-1470, and 1465-1430 and 1380-1280 cm À1 from the wavenumber ranges given [56][57][58][59]. In the present work, the wavenumbers observed in Potential energy distribution (PED), less than 10% are not shown.…”

Section: Ring 3 Vibrationsmentioning

confidence: 55%

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

Sert¹,

Mahendra²,

Chandra³

et al. 2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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h i g h l i g h t sThe FT-IR and Laser-Raman spectra of the title compound were recorded in solid phase. The optimized geometry and vibrational frequencies were calculated for the first time. The HOMO-LUMO energies and related molecular properties were evaluated. g r a p h i c a l a b s t r a c t a r t i c l e i n f o In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm À1 ) and Laser-Raman spectra (4000-100 cm À1 ) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

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“…In general, according to the wave number ranges given by of which were similar or very close to the band of this vibration in MPMT structure. In Benzamide oxim, this vibration is observed at 600 and 625 cm -1 using experimental method [40][41][42] . However, C=C vibration in MPMT has two different forms.…”

Section: C-c and C=c Vibrationsmentioning

confidence: 97%

Synthesis 4-(4/-methylphenyl)-2-mercaptothiazole Structure with NMR, Vibrational, Mass Spectroscopy and DFT Studies

Soleymani¹,

Dijvejin²,

Hesar³

et al. 2012

Orientjchem.

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X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine

Cited by 30 publications

References 30 publications

Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives

Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

Synthesis 4-(4/-methylphenyl)-2-mercaptothiazole Structure with NMR, Vibrational, Mass Spectroscopy and DFT Studies

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