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Information Seminar Paper

Title

THE NBO ANALYSIS OF A NEW PHOSPHORIC TRIAMIDE

Pages

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Abstract

 INTRODUCTION CURRENTLY, THE PHOSPHORAMIDATES CHEMISTRY IS OF GREAT INTEREST DUE TO ITS WIDE APPLICATIONS IN VARIOUS AREAS OF SCIENCE [1, 2]. THERE HAVE BEEN MANY EFFORTS FOR THE SYNTHESIS, CHARACTERIZATION AND STRUCTURAL INVESTIGATIONS ON THESE COMPOUNDS [3, 4]. THE QUANTUM CHEMICAL COMPUTATIONS WERE CONDUCTED ON PHOSPHORAMIDATES TO PREDICT THEIR STRUCTUREAL PARAMETERS AND TO COMPARE THE CALCULATED RESULTS WITH THE EXPERIMENTAL ONES [5, 6].COMPUTATIONAL DETAILS THE STRUCTURE OF A NEW PHOSPHORIC TRIAMIDE WITH FORMUAL 4-CH3-C6H4S (O) 2NHP (O) (NHCH2C4H5) 2 WAS OPTIMIZED IN THE GAS PHASE USING GAUSSIAN 98 PROGRAM [7] AT DFT (B3LYP AND B3PW91) LEVEL OF THEORY WITH STANDARD 6-31+G** BASIS SET. THE NATURAL BOND ORBITAL (NBO) CALCULATIONS WERE PERFORMED TO OBTAIN THE ATOMIC HYBDIDIZATIONS.

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    APA: Copy

    Nikfar, Zahra, SHARIATINIA, ZAHRA, & JALALI MOGHADAM, ELNAZ. (2013). THE NBO ANALYSIS OF A NEW PHOSPHORIC TRIAMIDE. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/915924/en

    Vancouver: Copy

    Nikfar Zahra, SHARIATINIA ZAHRA, JALALI MOGHADAM ELNAZ. THE NBO ANALYSIS OF A NEW PHOSPHORIC TRIAMIDE. 2013. Available from: https://sid.ir/paper/915924/en

    IEEE: Copy

    Zahra Nikfar, ZAHRA SHARIATINIA, and ELNAZ JALALI MOGHADAM, “THE NBO ANALYSIS OF A NEW PHOSPHORIC TRIAMIDE,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2013, [Online]. Available: https://sid.ir/paper/915924/en

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