Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH3OH)n (n = 2-8) clusters

Structural Chemistry

Volumn 21, Issue 3, 2010, Pages 565-572

  Huang, Zhengguo ^a   Yu, Lei ^a   Dai, Yumei ^a  

^a TIANJIN NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Hydrogen bond; Methanol clusters; Natural bond orbital (NBO); The quantum theory of atoms in molecule (QTAIM)

Indexed keywords

EID: 77952292697     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-010-9588-8     Document Type: Article

References (40)

1. Parthasarathi R, Elango M, Subramanian V, Sathyamurthy N (2009) J Phys Chem A 113: 3744.
2. Piletic IR, Gaffney KJ, Fayer MD (2003) J Chem Phys 119: 423.
3. Buck U, Huisken F (2000) Chem Rev 100: 3863.
4. Jorgensen WI (1980) J Am Chem Soc 102: 543.
5. Palinkas G, Hawlicka E, Heinzinger K (1987) J Phys Chem 91: 4334.
6. Curtiss LA, Blander M (1988) Chem Rev 88: 827.
7. Kay B, Castleman AW Jr (1985) J Phys Chem 89: 4867.
8. Hagemeister F, Gruenloh CJ, Zwier T (1998) J Phys Chem A 102: 82.
9. Sauer J, Bleiber A (1998) Pol J Chem 72: 1524.
10. Sum AK, Sandler SI (2000) J Phys Chem A 104: 1121.
11. Buck U, Siebers JG, Wheatley RJ (1998) J Chem Phys 108: 20.
12. Buck U, Siebers JG (1988) Eur Phys J D1: 207.
13. Kitagawa Y, Shoji M, Saito T, Nakanishi Y, Koizumi K, Kawakami T, Okumura M, Yamaguchi K (2008) Int J Quantum Chem 108: 2881.
14. Maul R, Ortmann F, Preuss M, Hannewald K, Bechstedt F (2007) J Comput Chem 28: 1817.
15. Rozas I, Alkorta I, Elguero J (2008) Struct Chem 19: 923.
16. Troitino D, Bailey L, Peral F (2006) J Mol Struct Theochem 767: 131.
17. Reed A, Curtiss LA, Weinhold F (1988) Chem Rev 88: 899.
18. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford, UK.
19. Popelier PLA (2000) Atoms in molecules: an introduction. Prentice Hall, London.
20. Matta CF, Boyd RJ (2007) The quantum theory of atoms in molecules: from solid state to DNA and drug design. Wiley-VCH, Weinheim,.
21. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785.
22. Beche AD (1988) Phys Rev A 38: 3098.
23. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72: 650.
24. McLean AD, Chandler GS (1980) J Chem Phys 72: 5639.
25. Tian SX (2004) J Phys Chem B 108: 20388.
26. Boys SF, Bernardi F (1970) Mol Phys 19: 553.
27. Galvez O, Gomez PC, Pacios LF (2003) J Chem Phys 118: 4878.
28. Miao R, Jin C, Yang GS, Hong J, Zhao CM, Zhu LG (2005) J Phys Chem A 109: 2340.
29. Nozad AG, Meftah S, Ghasemi MH, Kiyani RA, Aghazadeh M (2009) Biophys Chem 141: 49.
30. Parreira RLT, Valdes H, Galembeck SE (2006) Chem Phys 331: 96.
31. Zhou HW, Lai WP, Zhang ZQ, Li WK, Cheung HY (2009) J Comput Aided Mol Des 23: 153.
32. Koch U, Popelier PLA (1995) J Phys Chem 99: 9747.
33. MJ Frisch, Trucks GW, Schlegel HB; Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery Jr 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, Baboul AG, 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 PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (2003) Revision B. 01 ed. Gaussian, Inc., Pittsburgh, PA.
34. Biegler-König F AIM2000. University of Applied Sciences, Bielefeld, Germany.
35. Kitaura K, Morokuma K (1976) Int J Quantum Chem 10: 325.
36. Morokuma K (1971) Chem Phys 55: 1236.
37. Reed AE, Weinhold F, Curtiss LA, Pochatko D (1986) J Phys Chem 84: 5687.
38. Popelier PLA (1998) J Phys Chem A 102: 1873.
39. Arnold WD, Oldfield E (2000) J Am Chem Soc 122: 12835.
40. Pacios LF (2004) J Phys Chem A 108: 1177.