Apply the Hückel approximation on the conjugated molecule, 1,3,5 – hexatriene, C6H8 to carry the following tasks: (a) Set up the secular determinant (b) Solve the secular determinant to obtain the roots (E1, E2, …). (c) Draw the Hückel molecular orbital (MO) energy diagram and identify the frontier orbitals (HOMO and LUMO) (d) Write the electron configuration based on the Hückel molecular orbitals (e) Calculate the pi electronic energy, Epi

Apply the Hückel approximation on the conjugated molecule, 1,3,5 – hexatriene, C6H8 to carry the following tasks: (a) Set up the secular determinant (b) Solve the secular determinant to obtain the roots (E1, E2, …). (c) Draw the Hückel molecular orbital (MO) energy diagram and identify the frontier orbitals (HOMO and LUMO) (d) Write the electron configuration based on the Hückel molecular orbitals (e) Calculate the pi electronic energy, Epi

Physical Chemistry

2nd Edition

ISBN:9781133958437

Author:Ball, David W. (david Warren), BAER, Tomas

Publisher:Ball, David W. (david Warren), BAER, Tomas

Chapter15: Introduction To Electronic Spectroscopy And Structure

Section: Chapter Questions

Problem 15.48E: Construct the Hckel determinants for cyclobutadiene and cyclopentadiene. In what ways are they...

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