TY - JOUR
T1 - Armchair BN nanotubes - Levothyroxine interactions
T2 - A molecular study
AU - Anota, E. Chigo
AU - Cocoletzi, Gregorio H.
AU - Ramírez, J. F.Sánchez
N1 - Funding Information:
This work was partially supported by projects: VIEP-BUAP (CHAE-ING13-G), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177), Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-191) and Vicerrectoría de Investigación y Estudios de Posgrado-Benemérita Universidad Autónoma de Puebla (VIEP-BUAP), grant 31/EXC/06-G.
PY - 2013/11
Y1 - 2013/11
N2 - The density functional theory has been applied to investigate the structural and electronic properties of single-wall boron nitride nanotubes (SW-BNNT) of (5,5) chirality, with surface and ends functionalized by the drug levothyroxine (C15H11NI4O4). The exchange-correlation energies have been modeled according to the Hamprecht-Cohen-Tozer-Handy functional within the generalized gradient approximation (HCTH-GGA) and a base function with double polarization has been used. The (5,5) BNNT-Levothyroxine structural optimization has been done considering the minimum energy criterion in nine possible atomic structures. Simulation results indicate that the preferential adsorption site (chemical adsorption) of the levothyroxine fragment is at the nanotube ends. The BNNT-Levothyroxine system polarity increases which indicates the possible dispersion and solubility both non-solvated and solvated in water. The BNNT-Levothyroxine solvated in water modifies its chemical reactivity which may allow the drug delivery within the biological systems. On the other hand, the decrease in the work function is important for the optoelectronic device design, which also makes these materials suitable to improve the field emission properties.
AB - The density functional theory has been applied to investigate the structural and electronic properties of single-wall boron nitride nanotubes (SW-BNNT) of (5,5) chirality, with surface and ends functionalized by the drug levothyroxine (C15H11NI4O4). The exchange-correlation energies have been modeled according to the Hamprecht-Cohen-Tozer-Handy functional within the generalized gradient approximation (HCTH-GGA) and a base function with double polarization has been used. The (5,5) BNNT-Levothyroxine structural optimization has been done considering the minimum energy criterion in nine possible atomic structures. Simulation results indicate that the preferential adsorption site (chemical adsorption) of the levothyroxine fragment is at the nanotube ends. The BNNT-Levothyroxine system polarity increases which indicates the possible dispersion and solubility both non-solvated and solvated in water. The BNNT-Levothyroxine solvated in water modifies its chemical reactivity which may allow the drug delivery within the biological systems. On the other hand, the decrease in the work function is important for the optoelectronic device design, which also makes these materials suitable to improve the field emission properties.
KW - Boron nitride nanotubes
KW - DFT theory
KW - Levothyroxine
KW - Solvatation
KW - Work function
UR - http://www.scopus.com/inward/record.url?scp=84888232849&partnerID=8YFLogxK
U2 - 10.1007/s00894-013-1999-1
DO - 10.1007/s00894-013-1999-1
M3 - Artículo
SN - 1610-2940
VL - 19
SP - 4991
EP - 4996
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 11
ER -