Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2

Subject Areas : Journal of Nanoanalysis

Zahra  Kazemi ¹ (Department of chemistry, faculty of science, Arak branch, Islamic Azad University, Arak, Iran)
Reza  Ghiasi ² (Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran)
Saeid  Jamehbozorgi ³ (Department of chemistry, faculty of science, Hamedan Branch, Islamic Azad University, Hamedan, Iran)

Received: 2019-08-17 Accepted : 2019-08-17 Published : 2019-06-01

Keywords:

References:

 

1. Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA Predictions of C20Isomerizations:  Neutral and Charged Species. The Journal of Physical Chemistry. 1996;100(17):6966-72.

2. Grossman JC, Mitas L, Raghavachari K. Structure and Stability of Molecular Carbon: Importance of Electron Correlation. Physical Review Letters. 1995;75(21):3870-3.

3. Martin JML, El-Yazal J, François J-P. On the structure and vibrational frequencies of C20. Chemical Physics Letters. 1996;248(5-6):345-52.

4. Sokolova S, Lüchow A, Anderson JB. Energetics of carbon clusters C20 from all-electron quantum Monte Carlo calculations. Chemical Physics Letters. 2000;323(3-4):229-33.

5. Taylor PR, Bylaska E, Weare JH, Kawai R. C20: fullerene, bowl or ring? New results from coupled-cluster calculations. Chemical Physics Letters. 1995;235(5-6):558-63.

6. Wang Z, Day P, Pachter R. Ab initio study of C20 isomers: geometry and vibrational frequencies. Chemical Physics Letters. 1996;248(1-2):121-6.

7. Prinzbach H, Weiler A, Landenberger P, Wahl F, Wörth J, Scott LT, et al. Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20. Nature. 2000;407(6800):60-3.

8. Chen Z, Heine T, Jiao H, Hirsch A, Thiel W, Schleyer PvR. Theoretical Studies on the Smallest Fullerene: from Monomer to Oligomers and Solid States. Chemistry - A European Journal. 2004;10(4):963-70.

9. Luo J, Peng LM, Xue ZQ, Wu JL. Positive electron affinity of fullerenes: Its effect and origin. The Journal of Chemical Physics. 2004;120(17):7998-8001.

10. Zeng C, Wang H, Wang B, Yang J, Hou JG. Negative differential-resistance device involving two C60 molecules. Applied Physics Letters. 2000;77(22):3595-7.

11. Zhang C, Sun W, Cao Z. Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretical study. The Journal of Chemical Physics. 2007;126(14):144306.

12. Kassaee MZ, Buazar F, Koohi M. Heteroatom impacts on structure, stability and aromaticity of XnC20−n fullerenes: A theoretical prediction. Journal of Molecular Structure: THEOCHEM. 2010;940(1-3):19-28.

13. Ghiasi R, Fashami MZ. Tautomeric transformations and reactivity of isoindole and sila-indole: A computational study. Journal of Theoretical and Computational Chemistry. 2014;13(05):1450041.

14. Alavi H, Ghiasi R. A theoretical study of the solvent effect on the interaction of C20 and N2H2. Journal of Structural Chemistry. 2017;58(1):30-7.

[15] A. Sekiguchi,R. Kinjo,M. Ichinohe, A stable compound containing a silicon-silicon triple bond. Science. 305, 1755-157 (2004) doi 10.1126/science.1102209.

16. Wiberg N, Vasisht SK, Fischer G, Mayer P. Disilynes. III [1] A Relatively Stable Disilyne RSi?SiR (R = SiMe(SitBu3)2). Zeitschrift f�r anorganische und allgemeine Chemie. 2004;630(12):1823-8.

17. Sasamori T, Hironaka K, Sugiyama Y, Takagi N, Nagase S, Hosoi Y, et al. Synthesis and Reactions of a Stable 1,2-Diaryl-1,2-dibromodisilene: A Precursor for Substituted Disilenes and a 1,2-Diaryldisilyne. Journal of the American Chemical Society. 2008;130(42):13856-7.

18. Fischer RC, Power PP. π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium. Chemical Reviews. 2010;110(7):3877-923.

19. Peng Y, Fischer RC, Merrill WA, Fischer J, Pu L, Ellis BD, et al. Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers. Chemical Science. 2010;1(4):461.

20. Sasamori T, Han JS, Hironaka K, Takagi N, Nagase S, Tokitoh N. Synthesis and structure of stable 1,2-diaryldisilyne. Pure and Applied Chemistry. 2010;82(3):603-12.

21. Takeuchi K, Ichinohe M, Sekiguchi A. Reactivity of the Disilyne RSi-SiR (R = SiiPr[CH(SiMe3)2]2) toward Silylcyanide: Two Pathways To Form the Bis-Adduct [RSiSiR(CNSiMe3)2] with Some Silaketenimine Character and a 1,4-Diaza-2,3-disilabenzene Analogue. Journal of the American Chemical Society. 2008;130(50):16848-9.

22. Cui C, Olmstead MM, Fettinger JC, Spikes GH, Power PP. Reactions of the Heavier Group 14 Element Alkyne Analogues Ar‘EEAr‘ (Ar‘ = C6H3-2,6(C6H3-2,6-Pri2)2; E = Ge, Sn) with Unsaturated Molecules:  Probing the Character of the EE Multiple Bonds. Journal of the American Chemical Society. 2005;127(49):17530-41.

23. Spikes GH, Power PP. Lewis base induced tuning of the Ge–Ge bond order in a “digermyne”. Chem Commun. 2007(1):85-7.

24. Kinjo R, Ichinohe M, Sekiguchi A, Takagi N, Sumimoto M, Nagase S. Reactivity of a Disilyne RSi≡SiR (R = SiiPr[CH(SiMe3)2]2) toward π-Bonds:  Stereospecific Addition and a New Route to an Isolable 1,2-Disilabenzene. Journal of the American Chemical Society. 2007;129(25):7766-7.

25. Rezazadeh M, Ghiasi R, Jamehbozorgi S. Solvent Effects on the Structure And Spectroscopic Properties of the Second-Generation Anticancer Drug Carboplatin: A Theoretical Insight. Journal of Structural Chemistry. 2018;59(1):245-51.

26. Zafarniya F, Ghiasi R, Jameh-Bozorgi S. Solvent effect on the linkage isomerism in [Fe(CO)4(NCS)]− and [Fe(CO)4(SCN)]− anions: A theoretical investigation. Physics and Chemistry of Liquids. 2016;55(4):444-56.

27. Zafarnia F, Ghiasi R, Jamehbozorgi S. Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR). Journal of Structural Chemistry. 2017;58(7):1324-31.

28. Shabani M, Ghiasi R, Yousefi M, Ketabi S. A Computational Understanding of Solvent Effect on the Structure, Electronic, Thermochemical, and Spectroscopic Properties of Ni(η2 -C6 H4 )(H2 PCH2 CH2 PH2 ) Complex. Journal of the Chinese Chemical Society. 2017;64(8):925-33.

29. Miresmaeili SA, Ghiasi R. Theoretical study of solvent effect on the ligand field parameter in [M(CO)6] n complexes (M = V–, Cr, Mn+, Fe2+). Russian Journal of Physical Chemistry A. 2017;91(6):1026-36.

30. Ghiasi R, Sadeghi N. A Computational Approach to the Effects of Solvent on the Structural, Electronic, Spectroscopic (195 Pt NMR and IR), and Thermochemical Properties of a Third-Generation Anticancer Drug: Trans -Platinum(II) Complex of 3-Aminoflavone. Journal of the Chinese Chemical Society. 2017;64(8):934-9.

31. Ghiasi R, Peikari A. Computational investigation of solvent effect on the structure, spectroscopic properties (13C, 1H NMR and IR, UV), NLO properties and HOMO–LUMO analysis of Ru(NHC)2Cl2(=CH-p-C6H5) complex. Physics and Chemistry of Liquids. 2016;55(4):421-31.

32. Ghiasi R, Zafarniya F, Ketabi S. Insight into the solvent effect on the structure, IR-spectrum, and hyperpolarizability of CpMe2Ta(benzyne), a mononuclear Tantalum–benzyne complex. Russian Journal of Inorganic Chemistry. 2017;62(10):1371-8.

33. Ghiasi R, Peikari A. Solvent effect on the stability and properties of platinum-substituted borirene and boryl isomers: The polarizable continuum model. Russian Journal of Physical Chemistry A. 2016;90(11):2211-6.

34. Ghiasi R, Pasdar H, Fereidoni S. Solvent and substitution effects on the structure and properties of a half-sandwich complex of vanadium with a terminal borylene ligand: Theoretical study. Russian Journal of Inorganic Chemistry. 2016;61(3):327-33.

35. Rad AS, Ayub K. Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al 12 N 12 nanoclusters. Materials Chemistry and Physics. 2017;194:337-44.

36. Rad AS. Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study. Synthetic Metals. 2016;211:115-20.

37. Bernardo CGPM, Gomes JANF. The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces. Theoretical Aspects of Heterogeneous Catalysis: Springer Netherlands; 2001. p. 217-40.

[38] H. Teramae, Ab initio studies on a silicon compound. The electronic structure of disilene reconsidered. J. Am. Chem. Soc., 109, 4140-4142 (1987) doi 10.1021/ja00248a002.

39. Power PP. π-Bonding and the Lone Pair Effect in Multiple Bonds between Heavier Main Group Elements. Chemical Reviews. 1999;99(12):3463-504.

40. Power PP. Silicon, germanium, tin and lead analogues of acetylenes. Chemical Communications. 2003(17):2091.

41. Kinjo R, Ichinohe M, Sekiguchi A. An Isolable Disilyne Anion Radical and a New Route to the Disilenide Ion upon Reduction of a Disilyne. Journal of the American Chemical Society. 2007;129(1):26-7.

42. Wiberg N, Vasisht SK, Fischer G, Mayer P. Disilynes. III [1] A Relatively Stable Disilyne RSi?SiR (R = SiMe(SitBu3)2). Zeitschrift fur anorganische und allgemeine Chemie. 2004;630(12):1823-8.

43. Wiberg N, Niedermayer W, Fischer G, Nöth H, Suter M. Synthesis, Structure and Dehalogenation of the Disilene RClSi=SiClR [R = (tBu3Si)2MeSi]. European Journal of Inorganic Chemistry. 2002;2002(5):1066-70.

44. Pu L, Phillips AD, Richards AF, Stender M, Simons RS, Olmstead MM, et al. Germanium and Tin Analogues of Alkynes and Their Reduction Products. Journal of the American Chemical Society. 2003;125(38):11626-36.

45. Sugiyama Y, Sasamori T, Hosoi Y, Furukawa Y, Takagi N, Nagase S, et al. Synthesis and Properties of a New Kinetically Stabilized Digermyne:  New Insights for a Germanium Analogue of an Alkyne. Journal of the American Chemical Society. 2006;128(3):1023-31.

46 M.J. Frisch,G.W. Trucks,H.B. Schlegel,G.E. Scuseria,M.A. Robb,J.R. Cheeseman,G. Scalman,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, Revision A.02; Gaussian, Inc.: Wallingford CT, 2009.

47. McLean AD, Chandler GS. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. The Journal of Chemical Physics. 1980;72(10):5639-48.

48. Hay PJ. Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms. The Journal of Chemical Physics. 1977;66(10):4377-84.

49. Krishnan R, Binkley JS, Seeger R, Pople JA. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions. The Journal of Chemical Physics. 1980;72(1):650-4.

50. Wachters AJH. Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms. The Journal of Chemical Physics. 1970;52(3):1033-6.

51. Zhao Y, Truhlar DG. Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers. The Journal of Physical Chemistry A. 2006;110(15):5121-9.

52. Boys SF, Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics. 1970;19(4):553-66.

53. Simon S, Duran M, Dannenberg JJ. How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? The Journal of Chemical Physics. 1996;105(24):11024-31.

54. Salvador P, Simon S, Duran M, Dannenberg JJ. C–H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces? The Journal of Chemical Physics. 2000;113(14):5666-74.

55. Tomasi J, Mennucci B, Cammi R. Quantum Mechanical Continuum Solvation Models. Chemical Reviews. 2005;105(8):2999-3094.

56. O’Boyle NM, Tenderholt AL, Langner KM. cclib: A library for package-independent computational chemistry algorithms. Journal of Computational Chemistry. 2008;29(5):839-45.

57. Wolinski K, Hinton JF, Pulay P. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. Journal of the American Chemical Society. 1990;112(23):8251-60.

58. T.Lu,F. Chen, J. Mol.Graphics. Model. 38, 314 (2012) doi 10.1016/j.jmgm.2012.07.004.

59. Pearson RG. Ionization potentials and electron affinities in aqueous solution. Journal of the American Chemical Society. 1986;108(20):6109-14.