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

Document Type : Research Paper




BCN compounds have been researched theoretically and experimentally widely. In this paper, we
introduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employed
extensively to study these ternary nanostructures. We discuss the utilization of chemical shift
information as well as ab initio calculations of nuclear shielding for H20134C9N4 structure
determination. We calculated B NMR and N NMR spectra with computational aspects of the NMR
spectra 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 basis
set at the GAUSSIAN 98 program package which are discussed. The purpose of this study is to carry
out a more detailed analysis of the H20134C9N4 as a new nanosemiconductor system.