Infrared Absorption and Raman Spectra of BNNT -Fluorouracil: A Density Functional Theory Study

Bahjat B. Kadhim, Haider O. Muhsen

Abstract: Vibration properties of representative (6, 0) zigzag single-walled boron nitride nanotubes (SWBNNT) and the single-walled nanotube with anti-cancer drug (5-florouracil) are studied by density functional theory (DFT) calculations at the B3LYP/6-31G level. The diameter and length of the pristine (6, 0) BNNT are about 6.90 and 6.50, respectively. Redial breathing modes (RBM) of (BN) bond vibration is (504.88) cm-1 for BNNT, for complex (BNNT/5-furacil) the breathing mode is (511.87) cm-1 and The strongest peak of the IR spectra is (1493.42 cm1) which represents the stretching mode of B-N bonds and the second peak at (1435.78 cm-1) represents the bending mode of B-N bonds. The Raman spectrum of 5-florouracil with BNNT a maximum peak at (3544.69 cm1) that represents the stretching mode of hydrogen atoms attached to nitrogen atoms for BNNT and the second peak at (2694.49 cm1) which represents the stretching mode of hydrogen atoms attached to boron in BNNT. The wave number at regions (1571.33-1723.85) cm-1very important, the drug can be active in this region. The structure with no imaginary frequency can be more stable that means the SWBNNT can act as a suitable drug carrier. The (HRMM) longitudinal optical (LO) vibration frequency at (12.14cm-1). Reduced mass is reached (11.75amu) which is nearly to the reduced mass between two atoms B and N while the (HFCM) for the complex vibrations (21.02mDyne/) symmetric stretching mode vibration frequency at (1826.58cm-1) between (C=O) atoms and bending (scissoring) mode between (N-H) atoms in drug molecular. Gaussian 09 program used to perform all computations.

Keywords: Density functional theory DFT, SWBNNT, Infrared spectra, Raman spectra, Reduce mass