Vibrational study of the CS 2 -H 2 O, CS 2 -(H 2 O) 2 , and (CS 2 ) 2 -H 2 O complexes isolated in solid neon. Highlighting the existence of two isomers for CS 2 -H 2 O

• Published in: Journal of molecular structure Vol. 1242
• Main Authors: Soulard, P., Tremblay, B.
• Format: Journal Article
• Language: English
• Published: Elsevier 01.10.2021
• Subjects: Biochemistry, Molecular Biology; Life Sciences; isomer; ab initio calculations; carbon disulfide; Neon Matrix Isolation; Infrared Spectroscopy; carbon disulfide-water complex; Hydrogen Bond
• ISSN: 0022-2860; 0022-2860
• DOI: 10.1016/j.molstruc.2021.130800

For the first time the investigation of water molecule complexed with CS 2 molecule in solid neon was performed in a large frequencies range from near to far infrared using Fourier transform infrared spectroscopy. From concentration effects and with the help of theoretical results we have identified several vibrational transitions for CS 2 dimer, CS 2-H 2 O, CS 2-(H 2 O) 2 and (CS 2) 2-H 2 O complexes. We have also highlighted the presence of two isomers for CS 2-H 2 O. Theoretical calculations at the second-order Møller-Plesset level (MP2) have been performed to obtain the equilibrium geometries and vibrational spectra at the harmonic level and comparison with experimental data allows us to give structures of observed complexes. Finally, the results are compared with thoses of the isolectronic complexes N 2 O-H 2 O, CO 2-H 2 O, and OCS-H 2 O previously published.