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Publikováno v:
Journal of the Iranian Chemical Society. 7:934-945
Conformational stabilities of the transition metal complex of the [Ni(en)3]Cl2 was studied using Density Functional Theory (DFT). The deformational potential energy profiles (PEPS), pathways between the different isomeric conformational energies were
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da3797f2367f2ed97f1e1cbdd7f0c521
https://doi.org/10.1007/bf03246089
https://doi.org/10.1007/bf03246089
Publikováno v:
Journal of Theoretical and Computational Chemistry. :745-756
This paper describes a theoretical investigation of the geometrical parameters and the 17 O and 33 S nuclear quadrupole resonance (NQR), parameters of phenacyl phenyl sulfide derivatives. The calculations were carried out using Gaussian 98 package by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0b69576ed741afa26f36330dd8b4fdb3
https://doi.org/10.1142/s0219633610005931
https://doi.org/10.1142/s0219633610005931
Conformational analysis, tautomerization, IR, Raman, and NMR studies of 3-phenylazo-2,4-pentanedione
Publikováno v:
Journal of Molecular Structure. 920:301-309
A complete conformational analysis of the azo-enol, oxo-azo, and hydrazo forms of 3-phenylazo-2,4-pentanedione (PAPD), a β-dicarbonyl compound, was carried out by ab initio calculations, at the density functional theory (DFT) level. In addition to n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::262cdd9157954e350070bc38f4f4846c
https://doi.org/10.1016/j.molstruc.2008.11.020
https://doi.org/10.1016/j.molstruc.2008.11.020
Publikováno v:
Journal of Molecular Modeling. 15:391-395
The structure, stability, and the IR, and EPR spectroscopic properties of bis(methoxyacetato)diaquo-copper(II) were studied both experimentally using FT-IR and theoretically using B3LYP/6-31G**, B3LYP/6-311G, BWP91/6-31G** methods. The same approache
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e0ebb1bf7c56fa9f6bebd47c5ba61fc
https://doi.org/10.1007/s00894-008-0413-x
https://doi.org/10.1007/s00894-008-0413-x
Publikováno v:
Journal of Molecular Structure. 882:153-167
All the theoretical enol and keto conformations of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione, known as furoyltrifluoroacetone (FTFA), have been investigated at the ab initio level using the 6-31G∗∗ basis set. The correlation energy has been eva
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60e8025fe074228ffbae5cbafc01fc18
https://doi.org/10.1016/j.molstruc.2007.09.023
https://doi.org/10.1016/j.molstruc.2007.09.023
Publikováno v:
Journal of Theoretical and Computational Chemistry. :53-65
PES as functions of the trans-angle (θ) and the dihedral angle (ε) for optimized bond length is calculated. It is found that the most unstrained stable conformation of the [Formula: see text] is D2d at θ = 129.45° and ε = 90.0°. Calculated EPR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1debb303cbde867d14e59277259b1a0
https://doi.org/10.1142/s0219633608003587
https://doi.org/10.1142/s0219633608003587
Publikováno v:
Journal of Theoretical and Computational Chemistry. :459-476
In this paper, molecular structures and vibrational frequencies of cycloketone, cyclopropanone, cyclobutanone, cyclopentanone, and cyclohexanone have been investigated by density functional theory (DFT) and the second order Møller and Plesset (MP2)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24fb48750ad1ee216a56675318aabae4
https://doi.org/10.1142/s0219633607003209
https://doi.org/10.1142/s0219633607003209
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 66:626-636
Molecular structure and vibrational frequencies of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have been investigated by means of density functional theory (DFT) calculations. The results were compared with thos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::896e1ac7063c3e2899d7bb4b542b68ed
https://doi.org/10.1016/j.saa.2006.04.002
https://doi.org/10.1016/j.saa.2006.04.002
Autor:
Mansoureh Zahedi-Tabrizi, Sayyed Faramarz Tayyari, Somayeh Laleh, H. Rahemi, Yan Alexander Wang, Zainab Moosavi-Tekyeh
Publikováno v:
Journal of Molecular Structure. 827:176-187
Fourier transform infrared and Fourier transform Raman spectra of 3,4-diacetyl-2,5-hexanedione, known as tetraacetylethane (TAE) or α,α′-bis-acetylacetone, and its deuterated analogue have been obtained. Density functional theory (DFT) B3LYP and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cefeecee640b77a201510b63a6c61e8a
https://doi.org/10.1016/j.molstruc.2006.05.028
https://doi.org/10.1016/j.molstruc.2006.05.028