Temperature-dependent UV absorption of biphenyl based on intra-molecular rotation investigated within a combined experimental and TD-DFT approach

ABSTRACT

The temperature dependence of the UV absorption spectra of biphenyl in solution is herein reported. The UV spectral shapes vary with an increase in temperature, where a decrease in intensity (hypochromism) and blue shifts are observed. The predicted UV spectra in the Time Dependent-Density Functional Theory  (TD-DFT) framework within the B97D3 functional indicate a lowering of the biphenyl conjugation band and a blue shift of the spectra upon increasing the biphenyl twist dihedral angle.

GRAPHICAL ABSTRACT

KEYWORDS:

• Molecular simulations
• molecular rotors
• electronic spectra calculations
• potential energy scan

Acknowledgments

The ISCRA supercomputing initiative is acknowledged for computational resources. TN acknowledges the International Polyurethane Technology Foundation for partial financial support. ZZ thanks China Scholarship Council (CSC) for a scholarship to support his PhD thesis work at Institute for Catalysis, Hokkaido University, Japan (2016–2019).

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplementary Material

Supplemental data for this article can be accessed here.

Additional information

Funding

TN acknowledges the International Polyurethane Technology Foundation for partial financial support. ZZ thanks China Scholarship Council (CSC) for a scholarship to support his PhD thesis work at Institute for Catalysis, Hokkaido University, Japan (2016–2019).