Abstract
This work presents an ab initio study on chalcogen–hydride interactions in several binary complexes of chalcogen-containing molecules with HXeH. The geometries, H–Xe stretching frequencies and interaction energies of XCY···HXeH binary complexes are investigated at MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory, where X = O, S, Se, Te and Y = S, Se, Te. For each XCY···HXeH complex, a chalcogen–hydride bond is formed between the negatively charged hydrogen atom of the HXeH molecule and the most positive electrostatic potential region (σ-hole) on the surface of the interacting atom Y. Upon complex formation, a notable blue shift is found for the H–Xe stretch vibration. This result reveals that there is a stronger H−(XeH)+ ion-pair character in XCY···HXeH complexes than in free HXeH molecule. In order to shed light on the origin of the chalcogen–hydride interactions, molecular electrostatic potential, quantum theory of atoms in molecules and interaction energy decomposition analyses are performed. Cooperative effects between a conventional chalcogen bond and the chalcogen–hydride interaction in OCY···OCY···HXeH complexes are also investigated.
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Clark T, Hennemann M, Murray JS, Politzer P (2007) J Mol Model 13:291–296
Politzer P, Lane P, Concha MC, Ma YG, Murray JS (2007) J Mol Model 13:305–311
Politzer P, Murray JS, Lane P (2007) Int J Quantum Chem 107:3046–3052
Politzer P, Murray JS, Concha MC (2008) J Mol Model 14:659–665
Shields ZP, Murray JS, Politzer P (2010) Int J Quantum Chem 110:2823–2832
Politzer P, Murray JS (2012) Theor Chem Acc 131:1114
Palusiak M, Grabowski SJ (2007) Struct Chem 18:859–865
Esrafili MD (2013) Struct Chem 24:39–47
Esrafili MD, Mohammadirad N (2013) J Mol Model 19:2559–2566
Esrafili MD, Mahdavinia G, Javaheri M, Sobhi HR (2014) Mol Phys 112:1160–1166
Minyaev RM, Minkin VI (1998) Can J Chem 76:776–788
Murray JS, Lane P, Clark T, Politzer P (2007) J Mol Model 13:1033–1038
Murray JS, Lane P, Politzer P (2009) J Mol Model 15:723–729
Politzer P, Murray JS, Clark T (2013) Phys Chem Chem Phys 15:11178–11189
Wang WZ, Ji BM, Zhang Y (2009) J Phys Chem A 113:8132–8135
Scheiner S (2013) Int J Quantum Chem 113:1609–1620
Esrafili MD, Mohammadian-Sabet F, Solimannejad M (2014) Struct Chem 25:1197–1205
Iwaoka M, Takemoto S, Tomoda S (2002) J Am Chem Soc 124:10613–10620
Meyer EA, Castellano RK, Diederich F (2003) Angew Chem Int Ed 42:1210–1250
Brezgunova ME, Lieffrig J, Aubert E, Dahaoui S, Fertey P, Lebègue S, Ángyán JG, Fourmigué M, Espinosa E (2013) Cryst Growth Des 13:3283–3289
Bauzá A, Quiñonero D, Deyà PM, Frontera A (2013) CrystEngComm 15:3137–3144
Li QZ, Li R, Guo P, Li H, Li WZ, Cheng JB (2012) Comput Theor Chem 980:56–61
Esrafili MD, Vakili M (2014) Mol Phys 112:2746–2752
Esrafili MD, Mohammadian-Sabet F (2015) J Mol Model 21:65
Azofra LM, Scheiner S (2015) J Chem Phys 142:034307
McDowell SAC (2003) J Chem Phys 118:7283–7287
Pettersson M, Khriachtchev L, Lignell A, Räsänen M (2002) J Chem Phys 116:2508–2515
Feldman VI, Sukhov FF (1996) Chem Phys Lett 255:425–430
Feldman VI, Sukhov FF, Orlov AY (1997) Chem Phys Lett 280:507–512
Takayanagi T, Asakura T, Takahashi K, Taketsugu Y, Taketsugu T, Noro T (2007) Chem Phys Lett 446:14–19
Pettersson M, Lundel J, Räsänen M (1995) J Chem Phys 103:205–210
Pettersson M, Lundel J, Räsänen M (1999) Eur J Inorg Chem 1999:729–737
Lundell J, Pettersson M (1999) Phys Chem Chem Phys 1:1691–1697
Lundell J, Berski S, Latajka Z (2000) Phys Chem Chem Phys 2:5521–5527
Lundell J, Berski S, Latajka Z (2003) Chem Phys Lett 371:295–303
Solimannejad M, Mohammadi Amlashi L, Alkorta I, Elguero J (2006) J Chem Phys Lett 422:226–229
Blanco F, Solimannejad M, Alkorta I, Elguero J (2008) Theor Chem Account 121:181–186
Solimannejad M, Malekani M, Alkorta I (2010) J Mol Struct 955:140–144 (THEOCHEM)
Esrafili MD, Solimannejad M (2013) J Mol Model 19:3767–3777
Rozas I, Alkorta I, Elguero J (1997) J Phys Chem A 101:4236–4244
Grabowski SJ, Sokalski WA, Leszczynski J (2006) Chem Phys Lett 422:334–339
Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) J Chem Phys 119:11113–11123
Boys SF, Bernardi F (1970) Mol Phys 19:553–566
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347–1363
Bader RFW (1990) Atoms in molecules-a quantum theory. Oxford University Press, New York
Biegler-Konig F, Schonbohm J, Bayles D (2001) J Comput Chem 22:545–559
Bulat FA, Toro-Labbe A, Brinck T, Murray JS, Politzer P (2010) J Mol Model 16:1679–1691
Esrafili MD, Mohammadian-Sabet F (2015) Struct Chem 26:199–206
Bondi A (1964) J Phys Chem 68:441–451
Adhikari U, Scheiner S (2012) Chem Phys Lett 532:31–35
Lignell A, Lundell J, Khriachtchev L, Räsänen M (2008) J Phys Chem A 112:5486–5494
Li Q, Wang Y, Li W, Cheng J, Gong B, Sun J (2009) Phys Chem Chem Phys 11:2402–2407
Esrafili MD, Juyban P, Solimannejad M (2014) Comput Theor Chem 1027:84–90
Li Q, Qi H, Li R, Liu X, Li W, Cheng J (2012) Phys Chem Chem Phys 14:3025–3030
Alabugin IV, Manoharan M, Weinhold FA (2004) J Phys Chem A 108:4720–4730
Su P, Li H (2009) J Chem Phys 131:014102
Koch U, Popelier PLA (1995) J Phys Chem 99:9747–9754
Lipkowski P, Grabowski SJ, Robinson TL, Leszczynski J (2004) J Phys Chem A 108:10865–10872
Rozas I, Alkorta I (2000) Elguero. J Am Chem Soc 122:11154–11161
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Esrafili, M.D., Mohammadian-Sabet, F. & Baneshi, M.M. An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor. Struct Chem 27, 785–792 (2016). https://doi.org/10.1007/s11224-015-0626-4
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DOI: https://doi.org/10.1007/s11224-015-0626-4