AB INITIO CALCULATIONS OF NMR SPECTRA FOR H20B4C9N4 AS A NEW NANOSEMICONDUCTOR MOLECULE

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POURNAMDARI E.; MONAJEMI M.

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2012 | Volume:8 | Issue:4 Page(s): 267-275

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Title

AB INITIO CALCULATIONS OF NMR SPECTRA FOR H20B4C9N4 AS A NEW NANOSEMICONDUCTOR MOLECULE

Author(s)

POURNAMDARI E. | MONAJEMI M. | Issue Writer Certificate

Keywords

DIPEPTIDE STRUCTURESQ2

AB INITIOQ2

DFT CALCULATIONSQ2

CONFORMATIONAL STABILITYQ2

Abstract

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 H20B4C9N4 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 (B1LYP 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 H20B4C9N4 as a new nanosemiconductor system.

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APA: Copy

POURNAMDARI, E., & MONAJEMI, M.. (2012). AB INITIO CALCULATIONS OF NMR SPECTRA FOR H₂₀B₄C₉N₄ AS A NEW NANOSEMICONDUCTOR MOLECULE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(4), 267-275. SID. https://sid.ir/paper/207733/en

Vancouver: Copy

POURNAMDARI E., MONAJEMI M.. AB INITIO CALCULATIONS OF NMR SPECTRA FOR H₂₀B₄C₉N₄ AS A NEW NANOSEMICONDUCTOR MOLECULE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;8(4):267-275. Available from: https://sid.ir/paper/207733/en

IEEE: Copy

E. POURNAMDARI, and M. MONAJEMI, “AB INITIO CALCULATIONS OF NMR SPECTRA FOR H₂₀B₄C₉N₄ AS A NEW NANOSEMICONDUCTOR MOLECULE,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 4, pp. 267–275, 2012, [Online]. Available: https://sid.ir/paper/207733/en

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