Jan I. Kukielski

Quantum mechanical modeling of the 2-biphenylmethanol molecule

The quantum mechanical investigation of 2-biphenylmethanol molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. Two conformers of the molecule were found and then they were compared with the structure calculated by LEV-100.

On the theory of modelling absorption and emission band shapes and their relationships

Abstract Another point of view on the theoretically obtained absorption and emission spectra within the Born-Oppenheimer and Condon approximations in a one-dimensional harmonic oscillator approach by calculating the Franck-Condon overlap integrals within the framework of vibronic theory is presented. Some general expressions for the generated Franck-Condon overlap integrals and the modelling absorption and emission spectra band shapes are proposed.

Electronic spectra of 2-biphenylmethanol in various environments

For the first time, electronic spectra of 2-biphenylmethanol (2BpM) in crystalline state and in solution with different polarity were investigated. UV absorption and emission spectra of 2-biphenylmethanol (2BpM) was investigated in different conditions The spectra of 2BpM were measured in crystalline state and those dissolved in non-polar and polar solvents. Different number of bands in the emission spectra in crystalline and in solution has been observed.

Quantum mechanical investigation of ethylcyanobiphenyl molecule

The quantum mechanical investigation of 4-ethyl-4-cyanobiphenyl molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. The resulting structure was compared with the structure calculated by LEV-100 and calculated spectra were compared with experimental those.