Electronic Structures and Magnetic Properties of Shuttle Cock-Type of Phthalocyanines

DOI: 10.5176/2251-189X_SEES15.42

Authors: Atsushi Suzuki and Takeo Oku

Abstract:

Electronic structures, characterization of nuclear spin dynamics and magnetic interactions on shuttle cock type of phthalocyanine using vanadyl phthalocyanine (VOPc) were studied for improvement of controlling spin gate with nuclear spin dynamics and molecular design as NMR quantum computer. Change of spin-multiplicity in vanadyl metal and charge on the phthalocyanine ring provided remarkable influence of energy levels near frontier orbital and magnetic properties. The magnetic parameters of chemical shift, principle g-tensor, A-tensor in hyperfine coupling constant, electronic field gradient tensor, asymmetry parameters, spin-lattice relaxation time were arisen from distorted molecular structure and electron density distribution with a mixture of s, p and d-orbital hybrid orbital at ground and excited states. The quantum computer using VOPc as compared with nitrogen-vacancy diamond and iron fluoride has an advantage to improve quantum calculation with memory capacity in spin-lattice relaxation time.

Keywords: shuttle cock phthalocyanine; NMR spectroscopy; Electronic spin resonance; Density function theory; Chemical shift