Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

doi:10.1016/j.saa.2013.01.046

Cited by 47 publications

(16 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For these reasons, there are quite a lot of experimental and theoretical studies in the literature. [20][21][22][23][24][25][26] In our studies, for molecule basic placement coordinates and represent shape of molecule have been prepared with GaussView5 visualization program. 27 The molecular structure of the title molecule in the basic condition at the lowest energy level ideally in the gas phase has been adapted and performed with DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr method and in 6-311þþG(d,p) basis function.…”

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

Self Cite

View full text Add to dashboard Cite

In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto [2,3-d] [1,3] oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400 cm À1 ) and (4000-100 cm À1 ), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311þþG(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance ( 13 C and 1 H-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311þþG(d,p) level.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

“…The VEDA4 program has held an important place in many theoretical studies until now. [20][21][22][23][24][25][26] Assignments for all vibrational frequencies in Table S2 were made taking into account the most stable state and base set of 6-311þþG(d, p) was used for all investigations.…”

Section: Computational Detailsmentioning

confidence: 99%

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Vibrational Energy Distribution Analysis (VEDA 4) program [17] has been preferred to identify the stretching, in plane bending, torsional and out-of-plane local modes by potential energy distribution (PED) analysis. The studies involving vibration modes have been enriched with PED analysis by many researchers, previously [18][19][20][21][22].…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical and experimental investigations on vibrational and structural properties of tolazamide

Karakaya

Sert

Kürekçi

et al. 2015

Journal of Molecular Structure

Self Cite

View full text Add to dashboard Cite

“…M05-2X and M06-2X are claimed to capture ''medium-range'' electron correlation; however, the ''long-range'' electron correlation neglected by these functionals can also be important in the binding of noncovalent complex. Also, these methods have been used in numerous theoretical studies, recently [17][18][19][20][21][22][23].…”

Section: Computational Detailsmentioning

confidence: 99%

“…Furthermore, the calculated vibrational frequencies have been clarified by means of the potential energy distribution (PED) analysis of all the fundamental vibration modes by using VEDA 4 program [27,28]. VEDA 4 program has been used in previous studies by many researchers [10,15,23,29,30,14]. All the vibrational assignments have been made at B3LYP/6-311++G(d,p) level for which the molecular structure is more stable.…”

Section: Computational Detailsmentioning

confidence: 99%

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

Cited by 47 publications

References 33 publications

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Theoretical and experimental investigations on vibrational and structural properties of tolazamide

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

Contact Info

Product

Resources

About