A study of H2CO•••HF Complex by Advanced Quantum Mechanical Methods
DOI:
https://doi.org/10.15407/ujpe65.4.304Keywords:
stabilization geometry, hydrogen bond, harmonic and anharmonic frequencies, blue shift, complex formation energyAbstract
Our research is focused on the ab initio calculations of the equilibrium structures, binding energies, harmonic and anharmonic vibrational frequencies of a hydrogen-bonded complex, which is formed between formaldehyde H2CO and hydrogen fluoride HF, using the Gaussian 09 package of programs with full 6311++G(3df, 3pd) basis sets in the MP2 second-order perturbation theory and CCSD(T) methods. Harmonic and anharmonic vibrational frequencies and intensities of the H2CO···HF complex were calculated by the Gaussian 16 package programs within the same approximation. Geometric changes and frequency shifts at the complex formation were evaluated. The H2CO···HF complex formation energy and the dipole moment were calculated in the CCSD(T)6311++G(3df, 3pd) approximation to be equal, respectively, to 7.78 kcal/mol and 4.2 D. Changes of the geometric, spectral, and energetic parameters of the complex proved the existence of a stable hydrogen bond F–H···O=CH2 between the components.
References
V.P. Bulychev, K.G. Tokhadze. Vibrational spectroscopy determination of mechanisms of the v1(H-F) 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). https://doi.org/10.1016/j.vibspec.2014.03.009
V.P. Bulychev, A.M. Koshevarnikov, K.G. Tokhadze. The structure and vibrational spectral parameter of a complex of HF with the planer (H2CO)2 dimer. Optics and Spectroscopy 122, 851 (2017). https://doi.org/10.1134/S0030400X17060042
P. Golub, I. Doroshenko, V. Pogorelov. Quantum-chemical modeling of energy parameters and vibrational spectra of chain and cyclic clusters of monohydric alcohols. Phys. Lett. A 378, 1937 (2014). https://doi.org/10.1016/j.physleta.2014.04.032
E.N. Kozlovskaya, I. Doroshenko, V. Pogorelov, Ye. Vaskivsky, G.A.Pitsevich. Comparison of degrees of potential-energy-surface anharmonicity for complexes and clusters with hydrogen bonds. J. Appl. Spectr. 84, 929 (2018). https://doi.org/10.1007/s10812-018-0567-y
A. Nowek, J. Leszczyсski. Ab initio investigation on stability and properties of XYCO· · ·HZ complexes. II: Post Hartree-Fock studies on H2CO···HF. Struct. Chem. 6, 255 (1995). https://doi.org/10.1007/BF02293118
R.M. Minyaev, A.G. Starikov, E.A. Lepin. Pathways of the reactions of nucleophilic addition of H2O and HF molecules to formaldehyde in the gas phase and in the complex with formic acid: ab initio calculations. Russ. Chem. Bull. 47, 2078 (1998). https://doi.org/10.1007/BF02494259
R. Li, Zh. Li, D. Wu, X. Hao, R. Li, Ch. Sun. Long-range п-type hydrogen bond in the dimers CH2O-HF, CH2O-H2O, and CH2O-NH3. Int. J. Quantum Chem. 103, 299 (2005). https://doi.org/10.1002/qua.20507
F.A. Baiocchi,W. Klemperer. The rotational and hyperfine spectrum and structure of H2CO-HF2. J. Chem. Phys. 78, 3509 (1983). https://doi.org/10.1063/1.445174
F.J. Lovas, R.D. Suenram, S. Ross, M. Klobukowski. Rotational, structural, ab initio, and semirigid bender analysis of the millimeter wave spectrum of H2CO-HF. J. Mol. Spectrosc. 123, 167 (1987). https://doi.org/10.1016/0022-2852(87)90269-4
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox. Gaussian 09 (Gaussian, 2009), Revision A.02.
S.-Jun Yoon, SooYang Park. Polymorphic and mechanochromic luminescence modulation in the highly emissive dicyanodistyrylbenzene crystal: Secondary bonding interaction in molecular stacking assembly. J. Mater. Chem. 21, 8338 (2011). https://doi.org/10.1039/c0jm03711g
Alfred Karpfen, Eugene S. Kryachko. Strongly blue-shifted C-H stretches:? Interaction of formaldehyde with hydrogen fluoride clusters. J. Phys. Chem. A 109, 8930 (2005). https://doi.org/10.1021/jp050408o
P. Hobza, V. Sypirko, H.L. Selzle, W.E. Schlag. Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes. J. Phys. Chem. A 102, 2501 (1998). https://doi.org/10.1021/jp973374w
R. Gopi, N. Ramanathan, K. Sundararajan. Blue-shift of the C-H stretching vibration in CHF3-H2O complex: Matrix isolation infrared spectroscopy and ab initio computations. J. Chem. Phys. 476, 36 (2016). https://doi.org/10.1016/j.chemphys.2016.07.016
R.E. Asfin, S.M. Melikova, K.S. Rutkowski. The infrared study of fluoroform+methyl fluoride mixtures in argon and nitrogen matrices. Evidence of nonlinear blue-shifting complex formation. Spectrochim. Acta Part A: Molec. Biomolec. Spectr. 203, 185 (2018). https://doi.org/10.1016/j.saa.2018.05.105
R. Gopi, N. Ramanathan, K. Sundararajan. Experimental evidence for blue-shifted hydrogen bonding in the fluoroform-hydrogen chloride complex: A matrix-isolation infrared and ab initio study. J. Phys. Chem. A 118, 5529 (2014). https://doi.org/10.1021/jp503718v
K. Hermansson. Blue-shifting hydrogen bonds. J. Phys. Chem. A 106, 4695 (2002). https://doi.org/10.1021/jp0143948
G.R. Desiraju, T. Steiner. The Weak Hydrogen Bond in Structural Chemistry and Biology (Oxford Univ. Press, 1999) [ISBN-13: 978-0198509707].
S. Scheiner. Hydrogen Bonding: A Theoretical Perspective (Oxford Univ. Press, 1997) [ISBN-13: 978-0195090116].
Sharon G. Lias, Joel F. Liebman, Rhoda D. Levin. Evaluated gas phase basicities and proton affinities of molecules; heats of formation of protonated molecules. J. Phys. Chem. Ref. Data. 13, 695 (1984). https://doi.org/10.1063/1.555719
E.P.L. Hunter, S.G. Lias. Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update (American Institute of Physics and American chemical Society, 1998) [ISBN: S0047-2689(98)00203-7]. https://doi.org/10.1063/1.556018
S.F. Boys, F. Bernardi. The calculations of small molecular interaction by the difference of separate total energies. Some procedures with reduced errors. Mol. Phys. 19, 553 (1970). https://doi.org/10.1080/00268977000101561
Downloads
Published
How to Cite
Issue
Section
License
Copyright Agreement
License to Publish the Paper
Kyiv, Ukraine
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4. Duration.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5. Loyalty.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.
.png){kind=small}
