scholarly journals Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-14 ◽  
Author(s):  
Ottman Belaidi ◽  
Tewfik Bouchaour ◽  
Ulrich Maschke
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Electron Diffraction Data ◽  
Functional Theory ◽  
Infrared Intensities ◽  
The Fourier Transform ◽  
Optimized Geometries

The Fourier transform infrared spectra (FTIR) of 2-ethylhexyl acrylate have been measured in liquid phase. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory. We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule. The optimized geometries at DFT//B3LYP/6-311+ are in good agreement with electron diffraction data of methyl acrylate for the acrylic group. The two conformers were used for the interpretation of the experimental infrared spectrum of title compound. PED calculations are represented for a more complete and concise assignment. There is one band in the infrared spectrum at 1646 cm−1 that definitely indicates the conformer with s-trans arrangement of acrylic moiety to be present or not in the liquid 2-ethylhexyl acrylate.

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

scholarly journals Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

2016 ◽  
Vol 34 (4) ◽  
pp. 886-904 ◽  
Author(s):  
Meryem Evecen ◽  
Hasan Tanak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
Hartree Fock ◽  
Chemical Studies

AbstractIn this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

The Molecular Structures and Conformational Preferences of Bis(dimethylstibyl)-Sulfane and -Tellurane, E(SbMe2)2, E = S or Te, Me = CH3, by Density Functional Theory Calculations and Gas Electron Diffraction

1998 ◽  
Vol 53 (3) ◽  
pp. 381-385 ◽  
Author(s):  
Arne Haaland ◽  
Dimitry J. Shorokhov ◽  
Hans Vidar Volden ◽  
Hans Joachim Breunig ◽  
Michael Denker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Equilibrium Structure ◽  
Molecular Structures ◽  
Electron Diffraction Data ◽  
Functional Theory ◽  
Anti Conformer ◽  
Equilibrium Structures

Density functional theory calculations on E(SbMe2)2, E = S or Te, Me = CH3, indicate that the equilibrium structures are syn-syn or near syn-syn conformers with overall C2v or C2 symmetry. The calculations further indicate the existence of syn-anti conformers about 4 kJ mol-1 (E = S) or 1 kJ m ol-1 (E = Te) above the equilibrium structure. G as electron diffraction data show that both conform ers are present in gaseous S(SbMe2)2, while the presence of the syn-anti conformer in gaseous Te(SbMe2)2 is uncertain. The Sb - S and Sb - Te bond distances are 241.4(4) and 278.1(3) pm, respectively, the valence angles of the synsyn conformers are <SbSSb = 9 8.7(5)° and <SbTeSb = 91(2)°.

Vibrational Spectroscopic Characterization and DFT Study of Palladium(II) Complexes with N-Benzyliminodiacetic Acid Derivatives

2016 ◽  
Vol 69 (11) ◽  
pp. 1285 ◽  
Author(s):  
Neven Smrečki ◽  
Igor Rončević ◽  
Zora Popović
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Density Functional ◽  
Thermal Analyses ◽  
Iminodiacetic Acid ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Spectroscopic Characterization ◽  
Functional Theory

The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate

2008 ◽  
Vol 63 (10-11) ◽  
pp. 712-720 ◽  
Author(s):  
Davut Avcı ◽  
Adil Başoğlu ◽  
Yusuf Atalay
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Geometry ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Dft Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Infrared Intensities

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray structure. The optimized geometric bond lengths are described very well by the HF method while bond angles are reproduced more accurately by the DFT methods. Comparison between the observed fundamental vibrational frequencies of anilinium nitrate and the results of DFT and HF methods indicates that B3LYP is superior to the scaled HF, BLYP and B3PW91 approaches for molecular vibrational problems. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data.

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