AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

Subject Areas : Journal of Physical & Theoretical Chemistry

E. Pournamdari ¹ , M. Monajjemi ²

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Received: 2015-05-31 Accepted : 2015-05-31 Published : 2012-01-01

Keywords: Dipeptide structures, Ab initio, DFT calculations, Conformational stability,

Abstract :

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calculated B NMR and N NMR spectra with computational aspects of the NMRspectra using the gauge-invariant atomic orbital (GIAO) and continuous set of gauge transformations(CSGT) methods at different DFT computational methods (BILYP and LSDA), with a 6-31 G basisset at the GAUSSIAN 98 program package which are discussed. The purpose of this study is to carryout a more detailed analysis of the H20134C9N4 as a new nanosemiconductor system.