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

Abstract

BCN compounds have been researched theoretically and experimentally widely. In this paper, we<br />introduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employed<br />extensively to study these ternary nanostructures. We discuss the utilization of chemical shift<br />information as well as ab initio calculations of nuclear shielding for H20134C9N4 structure<br />determination. We calculated B NMR and N NMR spectra with computational aspects of the NMR<br />spectra using the gauge-invariant atomic orbital (GIAO) and continuous set of gauge transformations<br />(CSGT) methods at different DFT computational methods (BILYP and LSDA), with a 6-31 G basis<br />set at the GAUSSIAN 98 program package which are discussed. The purpose of this study is to carry<br />out a more detailed analysis of the H20134C9N4 as a new nanosemiconductor system.