Molecular geometry and polarizability of small cadmium selenide clusters from all-electronab initioand Density Functional Theory calculations

2006 ◽  
Vol 124 (7) ◽  
pp. 071101 ◽  
Author(s):  
Panaghiotis Karamanis ◽  
George Maroulis ◽  
Claude Pouchan
Keyword(s):  
Density Functional Theory ◽  
Cadmium Selenide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Functional Theory

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 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.

scholarly journals Acetate ligands determine the crystal structure of CdSe nanoplatelets – a density functional theory study

2016 ◽  
Vol 18 (32) ◽  
pp. 22021-22024 ◽  
Author(s):  
Rik S. Koster ◽  
Changming Fang ◽  
Alfons van Blaaderen ◽  
Marjolein Dijkstra ◽  
Marijn A. van Huis
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Cadmium Selenide ◽  
Crucial Role ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Zinc Blende

Density functional theory calculations show that acetate ligands play a crucial role in stabilising cadmium selenide nanoplatelets in the zinc blende crystal structure.

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.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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