Computational Studies Onmolecular Structure Of Ch3cho•••Hx(X=F, Cl) Complexes
Keywords:
acetaldehyde, hydrogen haloid, hydrogen bond, harmonic and anharmonic frequencies, G.Murodov
Abstract
In this work, the optimal geometries, charge distribution, bond energies, harmonic and anharmonic spectral parameters of hydrogen-bonded CH3CHO•••HX (X= F, Cl) complexes were calculated using non-empirical (ab initio) calculations based on the MP2/6-311++G(3df,3pd) set of functions. In the formation of heterodimers, changes in the frequency and intensity of monomeric vibrations were investigated.
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References
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19. Michal. H. Jamroz, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004-2010.
20. J.C. Evans, H.J. Bernstein. The vibrational spectra o f acetaldehyde and acetaldehyde-dl. Canadian Journal of Chemistry. Vol. 34, (1956) https://doi.org/10.1139/v56-141
21. Jerry d. Rogers. Infrared intensities of acetaldehyde fundamental bands. J. Quant. Spectrosc. Radiat. Trans. Vol. 34, No.1, pp. 27-32, (1985) https://doi.org/10.1016/0022-4073(85)90168-2
2. Grabowski, S. J. Hydrogen Bonding — New Insights; Springer: Amsterdam, 2006.
3. V.P.Bulychev, E.A.Svishcheva, K.G.Tokhadze. Experimental and theoretical study of absorption spectrum of the (CH3)2CO…HF complex. Influence of anharmonic interactions on the frequency and intensity of the C=O and H–F stretching bands. SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 117 (2014) 679–685. https://doi.org/10.1016/j.saa.2013.09.033
4. JérômeLoreau, Yulia N. Kalugina, et al. Potential energy surface and bound states of the H2O–HF complex. J. Chem. Phys. 153, 214301 (2020); http://dx.doi.org/10.1063/5.0030064
5. Amonov, G. Murodov, K.G. Tokhadze, A. Jumabaev, G. Nurmurodova. A study of H2CO•••HF complex by advanced quantum mechanical methods. Ukr. J. Phys. 2020. Vol. 65, No. 4. http://dx.doi.org/10.15407/ujpe65.4.304
6. V.P. Bulychev, K.G. Tokhadze. Determination of mechanisms of the ν1(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 (2014) 1–9. http://dx.doi.org/10.1016/j.vibspec.2014.03.009
7. V.P. Bulychev, E.A. Svishcheva, K.G. Tokhadze. Experimental and theoretical study of absorption spectrum of the (CH3)2CO…HF complex. Influence of anharmonic interaction on the frequency and intensity of the C=O and H–F stretching bands. SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 117 (2014) 679–685. http://dx.doi.org/10.1016/j.saa.2013.09.033
8. V. P. Bulychev, E. I. Gromova, and K. G. Tokhadze. Study of the H-F Stretching Band in the Absorption Spectrum of (CH3)2O…HF in the Gas Phase. J. Phys. Chem. A 2008, 112, 1251-1260. https://doi.org/10.1021/jp076966f
9. V.P. Bulychev, K.G. Tokhadze. Comparative analysis of the H–F stretching band in absorption spectra of gas-phase complexes of HF with water, dimethyl ether, and acetone. Journal of Molecular Structure 976 (2010) 255–262. http://dx.doi.org/10.1016/j.molstruc.2010.03.063
10. P.Limaao-Vieira, S.Edena, N.J.Masona, S.V.Hoffmann. Electronic state spectroscopy of acetaldehyde, CH3CHO, by high-resolution VUV photo-absorption. Chemical Physics Letters 376 (2003) 737–747. http://dx.doi.org/10.1016/S0009-2614(03)01070-4
11. J.C. Evanse, H. J. Bernstein. The vibrational spectra of acetaldehyde and acetaldehyde-dl. Canadian journal of chemistry. Vol. 34, 1956. https://doi.org/10.1139/v56-141
12. Ding Yanbo, Fu Xiaoyuan. Investigation of the hydrogen bonds between formaldehyde and hydrogen halides by pseudopotential Ab Initio method. International Journal of Quantum Chemistry, Vol. 30, Issue1, 137-142 (1986). https://doi.org/10.1002/qua.560300114
13. Luis Rinco´n, Rafael Almeida, et al. Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters. J. Chem. Phys. 114, 5552 (2001); http://dx.doi.org/10.1063/1.1351878
14. Steven R.Davis, Lester Andrews. FTIR spectra of HF complexes with phenylalkynes in solid argon and nitrogen. Journal of Molecular Structure, 157 (1987) 103-117. https://doi.org/10.1016/0022-2860(87)87086-2
15. Meredith J. T. Jordan, Janet E. Del Bene. Unraveling Environmental Effects on Hydrogen-Bonded Complexes: Matrix Effects on the Structures and Proton-Stretching Frequencies of Hydrogen-Halide Complexes with Ammonia and Trimethylamine. Am. Chem. Soc. 2000, 122, 9, 2101–2115.https://doi.org/10.1021/ja993981s
16. 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 (2018) 104306, http://dx.doi.org/10.1063/1.5042059
17. V.P. Bulychev, E.A. Engalycheva, K.G. Tokhadze, Isotope effects in the spectra of hydrogen-bonded complexes. Experimental and theoretical study of an IR absorption spectrum of the (12CH3)213CO…HF complex, Opt. Spectrosc. 126 (2019) 321–330, http://dx.doi.org/10.1134/S0030400X19040052
18. 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, T. Keith, 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, Inc., Wallingford CT, 2010.
19. Michal. H. Jamroz, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004-2010.
20. J.C. Evans, H.J. Bernstein. The vibrational spectra o f acetaldehyde and acetaldehyde-dl. Canadian Journal of Chemistry. Vol. 34, (1956) https://doi.org/10.1139/v56-141
21. Jerry d. Rogers. Infrared intensities of acetaldehyde fundamental bands. J. Quant. Spectrosc. Radiat. Trans. Vol. 34, No.1, pp. 27-32, (1985) https://doi.org/10.1016/0022-4073(85)90168-2
Published
2022-02-24
How to Cite
Murodov, G., Holikulov, U., Nurmurodova, G., & Hasanov, T. (2022). Computational Studies Onmolecular Structure Of Ch3cho•••Hx(X=F, Cl) Complexes. Central Asian Journal of Theoretical and Applied Science, 3(2), 102-110. Retrieved from https://cajotas.centralasianstudies.org/index.php/CAJOTAS/article/view/410
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