Intermolecular complexes of nido-C2B3H7 with HF and LiH molecules: the theoretical studies, bonding properties and natural bond orbital (NBO) analysis

详细信息    查看全文

• 作者：Zohreh Derikvand ; Abedien Zabardasti ; Azadeh Azadbakht
• 关键词：Hydrogen bonding ; Lithium bonding ; Non ; classical hydrogen bonding ; nido ; C2B3H7
• 刊名：Structural Chemistry
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：27
• 期：2
• 页码：477-485
• 全文大小：725 KB
• 参考文献：1.Larsen AS, Holbrey JD, Tham FS, Reed CA (2000) J Am Chem Soc 122:7264CrossRef
  2.Pindado GJ, Lancaster SJ, Thornton-Pett M, Bochmann M (1998) J Am Chem Soc 120:6816CrossRef
  3.Reed CA (1998) Acc Chem Res 31:133CrossRef
  4.Curtis MA, Finn MG, Grimes RN (1998) J Organomet Chem 550:469CrossRef
  5.Blandford I, Jeffery JC, Jelliss PA, Stone FGA (1998) Organometallics 17:1402CrossRef
  6.Felekidis A, Goblet-Stachow M, Liegeois JF, Pirotte B, Delarge J, Demonceau A, Fontaine M, Noels AF, Chizhevsky IT, Zinevich TV, Bregadze VI, Dolgushin FM, Yanovsky AI, Struchkov YT (1997) J Organomet Chem 536/537:405
  7.Chizhevsky IT, Yanovsky AI, Struchkov YT (1997) J Organomet Chem 536/537:51
  8.Teixidor F, Flores MA, Vinas C, Kivekas R, Sillanpa R (1996) Angew Chem Int Ed Engl 35:2251CrossRef
  9.Chizhevsky IT, Pisareva IV, Petrovskii PV, Bregadze VI, Dolgushin FM, Yanovsky AI, Struchkov YT, Hawthorne MF (1996) Inorg Chem 35:1386CrossRef
  10.Belmont JA, Soto J, King RE, Donaldson AJ, Hewes JD, Hawthorne MF (1989) J Am Chem Soc 111:7475CrossRef
  11.Hawthorne MF, Maderna A (1999) Chem Rev 99:3421CrossRef
  12.McLemore DK, Dixon DA, Strauss SH (1999) Inorg Chim Acta 294:193CrossRef
  13.Ivanova SM, Ivanov SV, Miller SM, Anderson OP, Solntsev KA, Strauss SH (1999) Inorg Chem 38:3756CrossRef
  14.Jiang W, Chizhevsky IT, Mortimer MD, Chen W, Knobler CB, Johnson SE, Gomez FA, Hawthorne MF (1996) Inorg Chem 35:5417CrossRef
  15.Arterburn JB, Wu Y, Quintana W (1996) Polyhedron 15:4355CrossRef
  16.Plesek J (1992) Chem Rev 92:269CrossRef
  17.Westerhausen M, Guckel C, Schneiderbauer S, Noth H, Hosmane NS (2001) Angew Chem Int Ed Engl 40:1902CrossRef
  18.Patmore NJ, Mahon MF, Steed JW, Weller AS (2001) J Chem Soc, Dalton Trans 3:277CrossRef
  19.Vyakaranam K, Li S, Zheng C, Hosmane NS (2001) Inorg Chem Commun 4:180CrossRef
  20.Rockwell JJ, Herzog A, Peymann T, Knobler CB, Hawthorne MF (2000) Curr Sci 78:405
  21.Herzog A, Knobler CB, Hawthorne MF, Maderna A, Siebert W (1999) J Org Chem 64:1045CrossRef
  22.Li F, Shelly K, Knobler CB, Hawthorne MF (1999) Inorg Chem 38:4926CrossRef
  23.Hardie MJ, Raston CL (1999) Eur J Inorg Chem 1999:195CrossRef
  24.Peymann T, Herzog A, Knobler CB, Hawthorne MF (1999) Angew Chem Int Ed Engl 38:1061CrossRef
  25.Teixidor F, Gomez S, Lamrani M, Vinas C, Sillanpaeae R, Kivekaes R (1997) Organometallics 16:1278CrossRef
  26.Rousseau R, Lee S, Canadell E, Teixidor F, Vinas C, Stibr B (1996) New J Chem 20:277
  27.Zheng Z, Knobler CB, Hawthorne MF (1995) J Am Chem Soc 117:5105CrossRef
  28.Chari SL, Chiang SH, Jones M (1982) J Am Chem Soc 104:3138CrossRef
  29.Hosmane NS, Maguire JA, Zhu Y, Takagaki M (2012) Boron and gadolinium neutron capture therapy for cancer treatment. World Scientific Publishing Co. Pte. Ltd, Singapore, p 52CrossRef
  30.Alkorta I, Rozas I, Elguero J (1998) J Soc Rev 27:163CrossRef
  31.Desiraju GR, Steiner T (1999) The weak hydrogen bond. Oxford University Press, Oxford
  32.Nie Y, Miao J, Pritzkow H, Wadepohl H, Siebert W (2013) J Organomet Chem 747:174CrossRef
  33.Kononova EG (2013) Comput Theo Chem 1026:17CrossRef
  34.Solimannejad M, Amlashi LM, Alkorta I, Elguero J (2006) Chem Phys Lett 422:226CrossRef
  35.Alkorta I, Zborowski K, Elguero J, Solimannejad M (2006) J Phys Chem A 110:10279CrossRef
  36.Zabardasti A, Arabpour M (2012) Struct Chem 23:473CrossRef
  37.Zabardasti A, Arabpour M, Zare N (2013) Comput Theor Chem 1008:27CrossRef
  38.Zabardasti A, Zare N, Arabpour M, Kakanejadifard A, Solimannejad M (2013) J Chem 1. doi:10.​1155/​2013/​194836
  39.Zabardasti A, Kakanejadifard A, Moosavi S, Bigleri Z, Solimannejad M (2010) J Mol Struct Theochem 945:97CrossRef
  40.Zabardasti A, Kakanejadifard A, Hoseini AS, Solimannejad M (2010) Dalton Trans 39:5918CrossRef
  41.Zabardasti A, Joshaghani M, Solimannejad M (2010) Bull Chem Soc Jpn 83:1359CrossRef
  42.Zabardasti A, Kakanejadifard A, Zare N, Arabpor M (2011) Struct Chem 22:691CrossRef
  43.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) GAUSSIAN 03. Gaussian Inc., Pittsburgh
  44.Møller C, Plesset MS (1934) Phys Rev 46:618CrossRef
  45.Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265CrossRef
  46.Boys SF, Bernardi F (1970) Mol Phys 19:553CrossRef
  47.Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford
  48.Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899CrossRef
  49.Bader RFW (1991) Chem Rev 91:893CrossRef
  50.Oliveira BG, Araújo RCMU, Leite ES, Ramos MN (2011) Int J Quantum Chem 111:111CrossRef
  51.Oliveira BG, Araújo RCMU, Silva JJ, Ramos MN (2010) Struct Chem 21:221CrossRef
  52.Oliveira BG, Araújo RCMU, Ramos MN (2008) Struct Chem 19:665CrossRef
  53.Oliveira BG, Araújo RCMU, Ramos MN (2008) Struct Chem 19:185CrossRef
  54.Capim SL, Santana SR, Oliveira BG, Rocha GB, Vasconcellos MLAA (2010) J Braz Chem Soc 21:1718CrossRef
  55.Oliveira BG, Araújo RCMU (2012) Can J Chem 90:368CrossRef
  56.Grabowski SJ, Ugalde JM (2010) J Phys Chem A 114:7223CrossRef
  57.Filho EBA, Ventura E, do Monte SA, Oliveira BG, Junior CGL, Rocha GB, Vasconcellos MLAA (2007) Chem Phys Lett 449:336CrossRef
  58.Oliveira BG, Araújo RCMU, Carvalho AB, Ramos MN (2009) J Mol Model 15:123CrossRef
  59.Oliveira BG, Araújo RCMU, Chagas FF, Carvalho AB, Ramos MN (2008) J Mol Model 4:949CrossRef
  
• 作者单位：Zohreh Derikvand (1)
  Abedien Zabardasti (2)
  Azadeh Azadbakht (1)
  
  1. Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University, Khorramabad, Iran
  2. Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

The changes in stabilization energy upon the formation of intermolecular hydrogen, dihydrogen and lithium bond complexes between C₂B₃H₇, LiH and HF have been investigated using MP2 method with aug-cc-pVDZ basis set. The interaction of HF with nido-C₂B₃H₇ could occur through the formation of B–H−δ···+δH–F, C–H+δ···F−δ–H and B–C···H–F classical and non-classical hydrogen bonds. The B–C bonds in backbone of the C₂B₃H₇ as electron donor interact with σ* orbital of HF as electron acceptor. Also interaction of LiH with nido-C₂B₃H₇ resulted in B–C···Li–H and B–H···LiH lithium bonds as well as C–H···H–Li dihydrogen bond complexes. In some of these complexes, LiH interacts with B–C bonds. Results are indicating that more stable complexes belong to interaction of HF and LiH with backbone of the nido-C₂B₃H₇. The AIM and NBO methods were used to analyze the intermolecular interactions; also the electron density at the bond critical point and the charge transfer of obtained complexes were studied.