Related Experiment Video
Updated: May 3, 2026

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
Infrared and Raman spectra and theoretical calculations for benzocyclobutane in its electronic ground state
Esther J Ocola1, Hee Won Shin1, Jaan Laane1
1Dept. of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States.
Abstract:
The infrared and Raman spectra of vapor-phase and liquid-phase benzocyclobutane (BCB) have been recorded and assigned. The structure of the molecule was calculated using the MP2/cc-pVTZ basis set and the vibrational frequencies and spectral intensities were calculated using the B3LYP/cc-pVTZ level of theory. The agreement between experimental and calculated spectra is excellent. In order to allow comparisons with related molecules, ab initio and DFT calculations were also carried out for indan (IND), tetralin (TET), 1,4-benzodioxan (14BZD), 1,3-benzodioxan (13BZD) and 1,4-dihydronaphthalene (14DHN). The ring-puckering, ring-twisting, and ring-flapping vibrations were of particular interest as these reflect the rigidity of the bicyclic ring system. The infrared spectra of BCB show very nice examples of vapor-phase band types and combination bands.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
10:44Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Related Concept Videos
NMR Spectroscopy of Benzene Derivatives
Frost Circles for Different Conjugated Systems
Structure of Benzene: Molecular Orbital Model
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is...
Structure of Benzene: Kekulé Model
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
IR and UV–Vis Spectroscopy of Aldehydes and Ketones