Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies
نویسندگان
چکیده
منابع مشابه
Energies of Organic Molecules and Atoms in Density Functional Theory
In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...
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Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...
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By means of Many-Body Perturbation Theory (MBPT) it is shown that minimizing the energy expectation value of a closed-shell system in a certain order of the preturbation expansion by varying the partitioning of the Hamiltonian, leads to a zeroth-order function, which – as the order of perturbation increases and provided the expansion converges properly – approaches a determinant of Brueckner or...
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Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn-Sham molecular energy in terms of Bader's partition, discussing how Pendás' Interacting Quantum Atoms framework could be adapted to a DFT context. B...
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In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2012
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-011-0212-2