Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid
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ORIGINAL PAPER
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol Hema 1 & Tara Bhatt 1 & Tarun Pant 1 & Charu Ch. Dhondiyal 1 & Meenakshi Rana 2 & Papia Chowdhury 3 & G. C. Joshi 4 & Pratibha Arya 1 & Himani Tiwari 1 Received: 3 July 2020 / Accepted: 3 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Quantum chemical calculations are well-equipped to provide answers to the questions regarding the different aspects of intermolecular interactions. We investigate the benzene, ethanol and 1,2 propanediol ternary mixture with theoretical as well as experimental UV-Vis spectroscopy. An extensive theoretical study on the molecular structure and UV-Vis spectral analysis was undertaken using density functional theory (DFT) method. Structural parameter analysis and the HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) energy gap help to describe the possible interaction between molecules in dimer and in combination. Interaction energy has been calculated from topological study. Time-dependent density functional theory (TDDFT) calculations on dimer/cluster in gas phase help to understand the effect of the molecular interaction on the overall spectral shift and related intensity variation. Our results show that in the ternary mixture, the interaction energies of the interactions are π-π interaction: 0.52–2.57 kcal/mol, Hp-π interaction: 1.15 kcal/mol and H-bonding: 2.49 to 4.46 kcal/mol. The π-π interaction and H-bonding cause red shift in absorption spectra while Hp-π interaction causes blue shift. In the ternary mixture, the strength of different kinds of interaction depends on the concentration, and as each interaction has its own effect on spectral shift, the overall experimental spectra get broader and distorted from the Gaussian shape. Keywords DFT . Intermolecular interaction . TDDFT. UV-Vis spectroscopy
Introduction The π-conjugated molecules find application in organic solar cells, organic light emitting diodes and other optoelectronic devices [1] and benzene is the one effective Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04533-y) contains supplementary material, which is available to authorized users. * Tara Bhatt [email protected] 1
Department of Physics, M. B. Govt. P. G. College, Haldwani, Uttarakhand, India
2
Uttarakhand Open University, Haldwani, Uttarakhand, India
3
Jaypee Institute of Information Technology, Noida, Uttar Pradesh, India
4
G.B. Pant University of Agriculture and Technology, Pantnagar, Uttarakhand, India
unit that forms a π-conjugated system [2]. The applications of these π-conjugated molecules are based on their absorption properties, charge carriers and exciton mobilities. For better purposes, the absorption property of a molecule can be modified up to certain limit by altering the environment (either solvent or substituents on benz
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