Theoretical study of N(C)-H⋯H-B multi-dihydrogen bonds

Chinese Science Bulletin

Volumn 54, Issue 7, 2009, Pages 1182-1189

  Kun, Yuan ^a   Liu, Yanzhi ^a   Lü, Lingling ^a  

^a TIANSHUI NORMAL UNIVERSITY   (China)

Author keywords

Multi dihydrogen bond; NBO analysis; Red shift; Solvent effect

Indexed keywords

EID: 64149116362     PISSN: 10016538     EISSN: 18619541     Source Type: Journal    
DOI: 10.1007/s11434-009-0101-y     Document Type: Article

References (39)

1. 2O (X = Cl, Br, I) complexes via argon predissociation spectroscopy J Am Chem Soc 120 47 12361 12362
2. 3 J Phys Chem A 108 35 7179 7187
3. 2, and Xe J Mol Struct 797 1-3 121 130
4. 2O and HF Int J Quantum Chem 76 3 341 358
5. Z. L. Cai J. R. Reimers 2002 The First Singlet (n,π*) and (π,π*) Excited states of the hydrogen-bonded complex between water and pyridine J Phys Chem A 106 37 8769 8778
6. F. Mohri 2006 A molecular orbital explanation of bond distance variation caused by hydrogen bond formation J Mol Struct (Theochem) 770 1-3 179 184
7. A. F. Jalbout A. M. El-Nahas 2004 Quantum chemical predictions of structures and vibrational spectra of formaldehyde and related molecules J Mol Struct (Theochem) 671 1-3 125 132
8. Y. Yang W. J. Zhang S. X. Pei 2007 Theoretical study of the N-H⋯O red-shifted and blue-shifted hydrogen bonds Science in China (Series B) 50 1 32 40
9. S. J. Grabowski 2000 High-level ab initio calculations of dihydrogen-bonded complexes J Phys Chem A 104 23 5551 5557
10. R. Taylor O. Kennard 1982 Crystallographic evidence for the existence of C-H⋯O, C-H⋯N, and C-H⋯Cl hydrogen bonds J Am Chem Soc 104 19 5063 5070
11. J. Li D. Q. Xie G. S. Yan 2003 Theortical studies on intermolecular hydrogen bonds of furan⋯HCl and furan⋯CHCl3 Science in China (Series B) 33 1 21 25
12. 2=C=CH2⋯HX (X = Cl, F) complexes Chem Phys Lett 271 4-6 287 295
13. 2O-HF J Phys Chem A 105 7 1163 1168
14. S. J. Grabowski 2000 Theoretical evidence for a new kind of intramolecular dihydrogen bond Chem Phys Lett 327 3-4 203 208
15. H. Y. Wang Y. L. Zeng S. J. Zheng 2007 Dihydrogen bond between pyrrole and a series of small molecules (in Chinese) Acta Phys-Chim Sin 23 07 1311 1353
16. +δ⋯-δH-Y Dihydrogen Bonds and X-H⋯σ Interactions J Phys Chem A 108 27 5823 5830
17. Y. Yang W. J. Zhang 2007 Theoretical study of N-H⋯H-B blue-shifted dihydrogen bond J Mol Struct (Theochem) 814 1-3 113 117
18. 6 Angew Chem Int Ed Engl 34 22 2507 2509
19. R. H. Crabtree P. E. M. Siegbahn O. Eisenstein 1996 A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton accepto Acc Chem Res 29 7 348 354
20. Q. Liu R. Hoffmann 1995 Theoretical sspects of a novel mode of hydrogen-hydrogen bonding J Am Chem Soc 117 40 10108 10112
21. G. Orlova S. Scheiner T. Kar 1999 Activation and cleavage of H-R bonds through intermolecular H⋯H bonding upon reaction of proton donors HR with 18-electron transition metal hydrides J Phys Chem A 103 4 514 520
22. 3 J Chem Phys 119 3 1473 1482
23. 2 hydrides with acidic alcohols J Am Chem Soc 118 5 1105 1112
24. R. Custelcean J. E. Jackson 2001 Dihydrogen bonding: Structures, energetics, and dynamics Chem Rev 101 7 1963 1980
25. J. C. Lee E. Peris A. L. Rheingod 1994 An unusual type of H⋯H interaction: Ir-H⋯H-O and Ir-H⋯H-N hydrogen bonding and its involvement in σ-bond metathesi J Am Chem Soc 116 24 11014 11019
26. Alkorta I, Elguero J, Foces-Foces C. Dihydrogen bonds (A-H⋯H-B). Chem Commun, 1996(14): 1633-1634
27. P. C. Singh G. N. Patwari 2005 Theoretical investigation of C-H⋯H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamine Chem Phys Lett 419 1-3 5 9
28. M. Periasamy M. Thirumalaikumar 2000 Methods of enhancement of reactivity and selectivity of sodium borohydride for applications in organic synthesis J Organomet Chem 609 1-2 137 151
29. P. Hobza J. Šponer 1999 Structure, energetics, and dynamics of the nucleic acid base pairs: nonempirical Ab initio calculations J Chem Rev 99 11 3247 3276
30. S. Krisyán P. Pulay 1994 Can (semi) local density functional theory account for the London dispersion forces? Chem Phys Lett 229 3 175 180
31. M. D. Su S. Y. Chu 1999 Density functional study of some germylene insertion reactions J Am Chem Soc 121 17 4229 4237
32. n clusters: cooperative and electronic delocalization effects in C-H⋯N hydrogen bonding J Chem Phys 103 1 333 347
33. A. E. Reed L. A. Curtiss F. Weinhold 1988 Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chem Rev 88 6 899 926
34. M. W. Wong M. J. Frisch K. B. Wiberg 1991 Solvent effects 1. The mediation of electrostatic effects by solvents J Am Chem Soc 113 13 4776 4782
35. Glendening E D, Badenhoop J K, Reed A E, et al. Natural bond orbital program. Version 5.0. Madison, WI: Theoretical Chemistry Institute, University of Wisconsin, 2001
36. Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian, Inc, Pittsburgh, PA, 1998
37. A. H. Pakiari A. Mohajeri 2003 Ab initio study of multi dihydrogen bonds J Mol Struct (Theochem) 620 1 31 36
38. T. A. Luther D. M. Heinekey 1997 Determination of the H-H distance in transition-metal dihydrogen complexes: effects of high magnetic fields J Am Chem Soc 119 28 6688 6689
39. A. K. Rappe E. R. Bernstein 2000 Ab initio calculation of nonbonded interactions: Are we there yet? J Phys Chem A 104 26 6117 6128