Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory

Diwaker,; Kumar, C. S. Chidan; Kumar, Ashish; Chandraju, S.; Fun, Hoong‐Kun; Quah, Ching Kheng

doi:10.1016/j.molstruc.2015.03.028

Cited by 6 publications

(2 citation statements)

References 23 publications

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“…These C=O vibrations are also shown fairly good coherent in literature survey. The 2-(4-bromophenyl)-2-oxoethyl-3-methylbenzoate has observed at1385 cm -1 in (C-O) stretching mode 23 . For the title compound, has assigned the stretching at 1387 cm -1 (DFT) and 1312 cm-1 (Raman).…”

Section: C-o Vibrationsmentioning

confidence: 98%

Spectroscopic and Second Harmonic Generations Studies of 5-Bromo-2- Methoxybenzonitrile by DFT

Kumar¹,

Raman²

2017

Orient. J. Chem

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Equilibrium geometric structure of 5-Bromo-2-methoxybenzonitrile (5B2MOBN) has been carried out through quantum mechanical calculations aided by Density Functional Theory (DFT). Geometrical parameters (bond length, bond angle and dihedral angle) are predicted by using DFT levels employing HF/B3LYP methods with 6-311++G (2d,p) as basis set. The FT-IR and FTRaman spectra of the 5B2MOBN were recorded and analyzed by the same level of theory. Frequency doubling and Second Harmonic Generation (SHG) applications are exist in the title molecule, so that the Non Liner Optical (NLO) properties were calculated by the same method with different basis sets.

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Section: C-o Vibrationsmentioning

confidence: 98%

Spectroscopic and Second Harmonic Generations Studies of 5-Bromo-2- Methoxybenzonitrile by DFT

Kumar¹,

Raman²

2017

Orient. J. Chem

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“…The thirteen stretching (mode no. 9,11,15,16,19,21,23,24,26,28,30,34,35,36) carbon vibrations slouch in the region 400-2300 cm -1 and thirteen bending of vibrations slouch above the region 1300 cm -1 23 . From the research, the six similar carbon bonding can produce benzene the same time that ring vibrating the seven C-C stretching modes are scanned through FTIR in the region at 2222, 1649 …”

Section: C-c and C-c-c Vibrationsmentioning

confidence: 99%

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Kumar¹,

Raman²

2017

Orient. J. Chem

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5-fluoro-2-methylbenzonitrile (5F2MLBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, non-linear optics (NLO) properties. The FT-IR (400-4000 cm -1 ) and FT-Raman spectra (50-3500 cm -1 ) of 5F2MLBN were recorded. The density functional HF methods with three higher basis sets were determined the molecular geometry, harmonic vibrational frequencies and bonding features of 5F2MLBN in the ground state. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

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Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

Ajaypraveenkumar

Raman

Sebastian³

2017

Springer Proceedings in Physics

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Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory

Cited by 6 publications

References 23 publications

Spectroscopic and Second Harmonic Generations Studies of 5-Bromo-2- Methoxybenzonitrile by DFT

Spectroscopic and Second Harmonic Generations Studies of 5-Bromo-2- Methoxybenzonitrile by DFT

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

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