Global Journal of Science Frontier Research, H: Environment & Earth Science, Volume 23 Issue 1

Quantum chemical calculations are carried out at mp2/6-311++g(3df,3pd) approximation. Dipole moment is equal to 3.81 D. The complex formation energy equals to –4.91 kJ·mol –1 . A good agreement was found between experimental and computational results and the results coincide with the relevant literatures. We believe that the experimental and computational results of this work can be used to better realize the internal dynamics of the B···HF complexes. R eferences R eferences R eferences 1. V. P. Bulychev, K. G. Tokhadze. Vibrational spectroscopy determination of mechanisms of the ν (HF) band shape formation in the absorption spectra of H-bonded complexes of HF from combined experimental studies and nonempirical calculations. Vibrational Spectroscopy 73 , 1 (2014). 2. V. P. Bulychev, A. M. Koshevarnikov, K. G. Tokhadze. The structure and vibrational spectral parameter of a complex of HF with the planer (H 2 CO) 2 dimer. Optics and Spectroscopy 122, 851 (2017). 3. R.E.AsfinV .P.Bulychev M . V. Buturlimova K . G. Tokhadze T rimers formed by formaldehyde with hydrogen fluoride: Structures, energetics, and infrared absorption spectra. Volume 1217 , November, p.113876, (2022) 4. Amonov, K. G. Tokhadze et al. Ukrainian. J. Phys. 65, No. 4, 304(2020) 5. J. Andersen, A. Voute, D. Mihrin, J. Heimdal, R. W. Berg, M. Torsson, an d R. Wugt Larsen P robing the global potential energy minimum of (CH 2 O) 2 : THz absorption spectrum of (CH 2 O) 2 in solid neon and para-hydrogen J. Chem. Phys.146, 244311 (2017). 6. R. E. Asfin, V. P. Bulychev and M. V. Buturlimova et al. Theoretical and matrix isolation studies of infrared spectra of the H 2 CO···HF hydrogen-bonded complex. Journal of Molecular Structure 1225 129080. (2021) 7. Amonov, G. Murodov, A. Jumabaev & G. Nurmurodova. Exploration of the С H 3 CN···HF complex in the gas phase with high-resolution FTIR spectroscopy and computational methods, Molecular Crystals and Liquid Crystals, doi:10.10 80/15421406.2022.2067671, (2022) 8. V. P. Bulychev, M. V. Buturlimova, K. G. Tokhadze, Calculation of vibrational spectroscopic and geometrical characteristics of the [F(HF) 2 ]- and [F(DF) 2 ]- complexes using the second-order vibrational perturbation theory and a 6D variational method, J. Chem. Phys. 149. 104306. (2018) 9. V. P. Bulychev, M. V. Buturlimova, K. G. Tokhadze, Anharmonic calculation of the structure, vibrational frequencies and intensities of the NH 3 •••trans- HONO complex, J. Phys. Chem. A 117. 9093–9098. (2013) 10. V. P. Bulychev, M. V. Buturlimova, and K. G. Tokhadze. Quantum-Mechanical Prediction of the Averaged Structure, Anharmonic Vibrational Frequencies, and Intensities of the H 2 O···trans- HONO Complex and Comparison with the Experiment. The Journal of Physical Chemistry A., 121 (38) , 7255-7260. (2017) 11. J. Bloino, A VPT2 route to near-infrared spectroscopy: the role of mechanical and electrical anharmonicity, J. Phys. Chem. A 119, 5269–5287, (2015) 12. V. Barone, Anharmonic vibrational properties by a fully automated second order perturbative approach, J. Chem. Phys. 122. 014108, (2005) 13. I. E. Gordon, L. S. Rothman, et. al. Journal of Quantitative Spectroscopy & Radiative Transfer 277.107949 (2022) 14. S. B. H. Bach, B. S. Ault, Infrared matrix isolation study of the hydrogen-bonded complexes between formaldehyde and the hydrogen halides and cyanide, J. Phys. Chem. 88, 3600–3604, (1984) 15. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M.A. Robb, J. R. Cheeseman, et al., Gaussian 16, Revision A.03, (2016) Investigation of Formaldehyde+Hydrogen Fluoride Complex in Gas Phase by the Help of Ftir Spectroscopy and Computational Methods 1 Year 2023 19 © 2023 Global Journals Global Journal of Science Frontier Research Volume XXIII Issue ersion I VI ( H )