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    The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation 

    Type: Conference Paper
    Author : راهله افضلی; محمد وکیلی; حسین عشقی; مهنوش حکیمی تبار; سیدفرامرز طیاری; Raheleh Afzali; Mohamad Vakili; Hossein Eshghi; Mahnoosh Hakimitabar; Sayyed Faramarz Tayyari
    Year: 2013
    Abstract:

    Proton having a small mass and radius shows various characteristic phenomena such as hydrogen bonding. Recently, many researches are devoted to very strong hydrogen bonds, because of their important role in biochemical ...

    The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study. 

    Type: Conference Paper
    Author : محمد وکیلی; مهنوش حکیمی تبار; علی رضا برنجی; راهله افضلی; Mohamad Vakili; Mahnoosh Hakimitabar; Ali Reza Berenji; Raheleh Afzali
    Year: 2012
    Abstract:

    The calculated bond lengths of Cu-O and O…O are shorter in Cu(DBM)2 than the corresponding ones in Cu(AA)2 and Cu(BA)2. The Cu-O symmetric stretching frequency is higher in Cu(DBM)2 than Cu(AA)2 and Cu(BA)2. Therefore, the ...

    Vibrational assignment of dibenzoylmethane. A density functional theoretical study 

    Type: Journal Paper
    Author : سیدفرامرز طیاری; Sayyed Faramarz Tayyari
    Year: 2007
    Abstract:

    Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared ...

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