CHDS 4 (preprint version) (original) (raw)
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<10.1016/J.EJMECH.2009.03.008>. <HAL-00384465>
2009
HAL is a multi-disciplinary open access archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et a ̀ la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. Bis-14-membered ring diketal diamines: Synthesis and evaluation of their anti-HIV and anti-tumoral activities
(1), PP.1-4. <HPRINTS-00264693V2>
2008
HAL is a multi-disciplinary open access archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et a ̀ la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.
3-Benzylidene-6-methoxychroman-4-one Structure Reports Online
Acta Crystallographica Section E: Structure Reports Online is the IUCr's highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2007, the journal published over 5000 structures. The average publication time is less than one month.
1458130112_92 (2016) 39051-39061.pdf
Introduction Aniline and its derivatives have been widely used as starting materials in a vast amount of chemicals, pharmaceuticals, dyes, electro-optical and many other industrial processes [1-4]. The conducting polymer of aniline, namely, poly aniline is used in microelectronic devices as diodes and transistors [5-8]. Particularly, aniline and its derivatives are used in the production of dyes, pesticides and antioxidants. Consideration of these factors leads to undertake the detailed spectral investigation of 4-chloro-2, 6-dibromoaniline (CDBA). The aim of this work is to carry out an experimental and theoretical study on these compounds with the methods of quantum chemistry, in order to have a better understanding of its vibrational properties. However, for a proper understanding of IR and Raman spectra, reliable assignments of all vibrational bands are essential. Recently, computational methods based on density functional theory are being widely used. These methods predict a relatively accurate molecular structure and vibrational spectra with moderate computational effort. In particular, for polyatomic molecules, the DFT methods lead to the prediction of more accurate molecular structure and vibrational frequencies than the conventional ab initio restricted Hartree-Fock (HF) and Moller-Plesset second order perturbation theory (MP2) calculations [9-12]. To the best of our knowledge, there is no theoretical calculation to understand the structure and the fundamental vibrational frequencies of CDBA and PFA. This study is made to present a full description of the vibrational spectra of the title compounds, using ab initio HF and DFT (B3LYP) with 6-31+G(d,p) to obtain the geometries, vibrational frequencies, IR intensities and Raman activities. The atomic charges, distribution of electron density (ED) in various bonding and antibonding orbitals and stabilisation
PP.208-218. <10.1016/J.CHEMOLAB.2006.06.007>. <INRIA-00174299>
2007
HAL is a multi-disciplinary open access archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et a ̀ la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. in ria
<10.1016/J.CRTE.2010.11.005>. <HAL-00593239>
2011
HAL is a multi-disciplinary open access archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et a ̀ la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. 1 Réactivité aux interfaces (nano)particule-solution, processus redox et transport de l'arsenic dans l'environnement Reactivity at (nano)particle-water interfaces, redox processes, and arsenic transport in the environment.