A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: Application of NMR-GIAO and Bader theories

Structural Chemistry

Volumn 24, Issue 1, 2013, Pages 39-47

  Esrafili, Mehdi D ^a  

^a UNIVERSITY OF MARAGHEH   (Iran)

Author keywords

Bader theory; Chemical shielding; Dichloroacetic acid; GIAO; Halogen bond; Hydrogen bond

Indexed keywords

EID: 84873092952     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-012-0024-0     Document Type: Article

References (45)

1. Jeffrey GA, Saenger W (1991) Hydrogen bonding in biological structures. Springer, Berlin
2. Hobza P, Havlas Z (2000) Chem Rev 100:4253-4264
3. Esrafili MD, Elmi F, Hadipour NL (2007) J Phys Chem A 111:963-970
4. Esrafili MD, Beheshtian J, Hadipour NL (2011) Int J Quantum Chem 111:3184-3195
5. Watson JD, Crick FH (1953) Nature 171:737-738
6. Ludwig R, Weinhold F, Farrar TC (1997) J Chem Phys 107:499-507
7. Politzer P, Murray JS, Concha MC (2007) J Mol Model 13:643-650
8. Riley KE, Murray JS, Politzer P, Concha MC, Hobza P (2009) J Chem Theory Comput 5:155-163
9. Bent HA (1968) Chem Rev 68:587-648
10. Hassel O (1970) Science 170:497-502
11. Bernard-Houplain MC, Sandorfy C (1973) Can J Chem 51:1075-1082
12. Bernard-Houplain MC, Sandorfy C (1973) Can J Chem 51:3640-3646
13. Metrangolo P, Neukirch H, Pilati T, Resnati G (2005) Acc Chem Res 38:386-395
14. Jiang Y, Alcaraz AA, Chen JM, Kobayashi H, Lu YJ, Snyder JP (2006) J Med Chem 49:1891-1899
15. Lopez-Rodriguez ML, Murcia M, Benhamu B, Viso A, Campillo M, Pardo L (2002) J Med Chem 45:4806-4815
16. Duer MJ (2002) Solid state NMR spectroscopy. Blackwell, London
17. Gerald R II, Bernhard T, Haeberlen U, Rendell J, Opella S (1993) J Am Chem Soc 115:777-782
18. Esrafili MD, Alizadeh V (2011) Struct Chem 22:1195-1203
19. Ooms KJ, Wasylisheh RE (2006) Can J Chem 84:300-308
20. Wu G, Mason P, Mo X, Terskikh V (2008) J Phys Chem A 112:1024-1032
21. Zhu J, Lau JYC, Wu G (2010) J Phys Chem B 114:11681-11688
22. Mukherjee S, Song Y, Oldfield E (2008) J Am Chem Soc 130:1264-1273
23. Koch W, Holthausen MC (2002) A chemist's guide to density functional theory, 2 edn. Wiley, Weinheim. ISBN: 3527303723
24. Gajda R, Katrusiak A (2007) Acta Cryst B63:896-902
25. Esrafili MD (2012) J Mol Mod 18:2003-2011
26. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski, VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick, DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill P. M. W, Johnson B, Chen W, Wong M. W, Andres JL, Head-Gordon M, Replogle E. S, Pople J A (2004) In: Gaussian revision E, Gaussian Inc., Pittsburgh
27. Wolinski K, Hilton JF, Pulay P (1990) J Am Chem Soc 112:8251-8260
28. Wasylishen RE, Mooibroek S, Macdonald JB (1984) J Chem Phys 81:1057-1059
29. Alkorta I, Elguero J (1998) Struct Chem 9:187-202
30. Biegler-Konig F, Schonbohm J, Bayles D (2001) J Comput Chem 22:545-559
31. Bader RFW (1990) Atoms in molecules-a quantum theory. Oxford University Press, New York
32. Popelier P (2000) Atoms in molecules, an introduction. Prentice-Hall, Englewood Cliffs
33. Politzer P, Lane P, Concha MC, Ma Y, Murray JS (2007) J Mol Model 13:305-311
34. Stewart RF (1972) J Chem Phys 57:1664-1668
35. Sjoberg P, Murray JS, Brinck T, Politzer P (1990) Can J Chem 68:1440-1443
36. Politzer P, Murray JS, Concha MC (2002) Int J Quantum Chem 88:19-27
37. Feynman RP (1939) Phys Rev 56:340-343
38. Hirschfelder JO, Curtiss CF, Bird RB (1954) Molecular theory of gases and liquids. Wiley, New York
39. Bondi A (1964) J Phys Chem 68:441-451
40. Yates JR, Pickard CJ, Payne MC, Dupree R, Profeta M, Mauri F (2004) J Phys Chem A 108:6032-6037
41. Wong A, Pike KJ, Jenkins R, Clarkson GJ, Anupõld T, Howes AP, Crout DHG, Samoson A, Dupree R, Smith ME (2006) J Phys Chem A 110:1824-1835
42. Dybowski CR, Gerstein BC, Vaughan RW (1977) J Chem Phys 67:3412-3415
43. Popelier PLA, Bader RFW (1992) Chem Phys Lett 189:542-548
44. Esrafili MD, Alizadeh V (2012) Int J Quantum Chem 112:1392-1400
45. Rozas I, Alkorta I, Elguero J (2000) J Am Chem Soc 122:11154-11161