ab initio calculations of nmr spectra for h20114c9n4 as a new nanosemiconductor molecule

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.