Contents lists available at ScienceDirect Journal of Environmental Chemical Engineering journal homepage: www.elsevier.com/locate/jece DFT study of physisorption effect of CO and CO 2 on furanocoumarins for air purification Siyamak Shahab a,b,c, ⁎ , Masoome Sheikhi d, ⁎ , Mehrnoosh Khaleghian e , Rakesh Kumar f , Marina Murashko c a Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganov Str., Minsk 220072 b Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., Minsk 220141 c Belarussian State University, ISEI BSU Minsk, Republic of Belarus d Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran e Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran f Department of Chemistry, DAV University, Jalandhar -144012 (Punjab) India ARTICLE INFO Keywords: Furanocoumarin Adsorption DFT Non-bonded interaction Chemical shift tensor ABSTRACT For the first time in the present work, the adsorption properties of the Furanocoumarins derivatives at the non- bonded interaction with CO and CO 2 were investigated by density functional theory (DFT: B3LYP/6-311+G* and M06-2X/6-311+G* levels of theory) in the solvent water. The non-bonded interaction of the title com- pounds with CO and CO 2 on the electronic properties such as E HOMO ,E LUMO , the energy gap between LUMO and HOMO, global hardness was determined. Furthermore, chemical shift tensors, natural charge of the Furanocoumarins derivatives and the related complexes were determined and discussed. We have also in- vestigated the charge distribution for the related complexes by molecular electrostatic potential (MEP) calcu- lations using the B3LYP/6-311+G* level of theory. The electronic spectra of the Furanocoumarins derivatives and the related complexes were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the Furanocoumarins derivatives before and after the non-bonded interaction with the CO and CO 2 . Furanocoumarins can be used as strong absorbers for air purification in contaminated territories and cities. 1. Introduction Sosnowsky's hogweed (Heracleum sosnowskyi)(Fig. 1) is a flow- ering plant from the family of the Apiaceae, originally native to Cau- casus. Now, it is a common weed in the Baltic States, Belarus, Russia, Ukraine, Iran, China, Croatia, Georgia, India and Poland. The species is named in honor of the Russian botanist Dmitrii Ivanovich Sosnowsky (1885–1952), who found the species in Georgia in 1936. H. sosnowskyi is 3–6 m in height with a straight, firm stem that can reach a diameter of 14 cm. The leaves are 50–70 cm long. All parts of H. sosnowskyi contain the intense toxic allergen furanocoumarin. It is dangerous for humans because even small drops of plant's juice cause photosensitivity and burns. It is difficult to eradicate since the seeds remain viable for many years and the roots are difficult to remove [1]. Coumarin is a member of benzopyrone family, all of which consist of benzene ring joined with alpha pyrone ring. Coumarins comprise a large class of organic compounds and demonstrate different biological and chemical activities like anti-inflamatories [1], anti-bacterials [2] and anti-helmintics [3] mainly found in plant kingdom. Coumarins are of great interest due to their tremendous pharmacological properties and characteristic conjugated molecular architecture. Due to the im- portance of Coumarin backbone structure, its various natural and syn- thetic derivatives are utilized to meet potential applications in various fields. Coumarin and its derivatives are known to exhibit photo- sensitizing properties [4]. The major subtypes of Coumarin are simple coumarins, Furanocoumarins, pyranocoumarins and pyrone substituted coumarins. Coumarins and furanocoumarins (FCs) are a class of phe- nolic compounds produced in certain varieties of citrus, including grapefruit, pummelo, limes, lemons, and others. Grape-fruits are par- ticularly rich in the FCs [5,6]. Furanocoumarins are also found in apiaceous vegetables, such as parsley, parsnips, and celery [7,8]. The chemical structure of furanocoumarins consists of a furan ring fused https://doi.org/10.1016/j.jece.2018.07.019 Received 11 April 2018; Received in revised form 1 July 2018; Accepted 8 July 2018 ⁎ Corresponding authors. E-mail addresses: siyamak.shahab@yahoo.com (S. Shahab), m.sheikhi2@gmail.com (M. Sheikhi), mehr_khaleghian@yahoo.com (M. Khaleghian), rakesh_nitj@yahoo.co.in (R. Kumar), mariiinamuuur@gmail.com (M. Murashko). Journal of Environmental Chemical Engineering 6 (2018) 4784–4796 Available online 10 July 2018 2213-3437/ © 2018 Elsevier Ltd. All rights reserved. T