Calculation of vibrational spectra of some tetraphenyl porphyrins

ABSTRACT

In this paper, we report vibrational energy levels of some tetraphenylporphyrins and its cation radicals, i.e. Cu[TPP], Cu[TPP]⁺, Ni(TPP), Ni(TPP)⁺, ClFe(TPP) and ClFe(TPP)⁺ using U(2) algebraic model Hamiltonian. In our study, we have used five fitting parameters which provide better comparisons between the experimental and theoretical calculations throughout the study. RMS deviation has been improved in this paper due to the inclusion of intermode couplings in algebraic model.

Structure of metalloporphyrins

In our work, we study the spectroscopic features of some biomolecules using Lie algebraic methods. This will be sought to be accomplished by studying the different vibrational energy levels as function of vibrational quantum numbers for certain biomolecules. Possibilities of local-to-normal transition in viable cases will be taken into consideration. In addition, new vibrational parameters for certain biomolecules will be sought to be identified for cases where Lie algebraic approach has not been initiated. The Lie algebraic study may as well be useful in interpreting the vibrational spectra of proteins and other biological systems.

KEYWORDS:

• Vibrational spectra
• Lie algebra
• tetraphenylporphyrins

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Financial assistance for this study was provided by University Grants Commission (UGC) [grant number 41-975/2012(SR)], New Delhi, India.