Searching blue-shifted O-H⋯Y hydrogen bond in CH3OH complexes with CF4, C2F2, OC, Ne, and He: A theoretical study

Structural Chemistry

Volumn 18, Issue 3, 2007, Pages 387-394

  Liu, Guoqun ^a   He, Tao ^b  

^a ZHONGYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b YANTAI UNIVERSITY   (China)

Author keywords

Blue shifted O H Y hydrogen bond; Counterpoise correction; Methanol (CH3OH) complexes; Non hydrogen bonded structure; Tight convergence criteria

Indexed keywords

EID: 34447507804     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-007-9183-9     Document Type: Article

References (28)

1. Li X, Liu L, Schlegel HB (2002) J Am Chem Soc 124:9639
2. Alabugin IV, Manoharan M, Peabody S, Weinhold F (2003) J Am Chem Soc 125:5973
3. Barnes AJ (2004) J Mol Struct 704:3
4. Lu P, Liu G, Li J (2005) J Mol Struct (Theochem) 723:95
5. McDowell SAC, Buckingham AD (2005) J Am Chem Soc 127:15515
6. Liu G, Wang H, Li W (2006) J Mol Struct (Theochem) 772:103
7. Liu G, Ping L, Li H (2007) Spectrochim Acta A 66:643
8. As a matter of fact, Alabugin et al. have followed the view of Li et al. [1] that blue-shift (red-shift) means X-H shortening (lengthening), and vice versa, X-H shortening (lengthening) means blue-shift (red-shift). However, such correlations have been demonstrated to be unreliable [4, 5]
9. 4 are -0.33 and -0.21, respectively. On the contrary, the corresponding natural charges are -0.32 and -0.37, respectively. On the other hand, at the MP2/6-31+G*level of theory, the Mulliken charges are -0.40 and -0.41, respectively, while the natural charges are -0.32 and -0.39, respectively. Note that all the population analysis is based on the optimized minima
10. Rosenblum B, Nethercot AH Jr, Townes CH (1958) Phys Rev 109:400
11. WebElements Periodic Table, http://www.webelements.com/
12. Mielke Z, Coussan S, Mierzwicki K, Roubin P, Saldyka M (2006) J Phys Chem A 110:4712
13. Maçôas EMS, Khriachtchev L, Fausto R, Räsänen M (2004) J Phys Chem A 108:3380
14. Hobza P, Špirko V, Havlas Z, Buchhold K, Reimann B, Barth H-D, Brutschy B (1999) Chem Phys Lett 299:180
15. Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105:11024
16. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, 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, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, 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 (2004) Gaussian 03 Revision D.01 Gaussian Inc. Wallingford CT
17. Møller C, Plesset MS (1934) Phys Rev 46:618
18. Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503
19. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:275
20. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:281
21. Farkas Ö, Schlegel HB (1999) J Chem Phys 111:10806
22. Csaszar P, Pulay P (1984) J Mol Struct (Theochem) 114:31
23. 3O-H⋯CO) but not been corrected in the geometry optimizations and frequency calculations of it
24. Schatte G, Willner H, Hoge D (1989) J Phys Chem 93:6025
25. Lundell J, Räsänen M (1995) J Phys Chem 99:14301
26. Mielke Z, Latajka Z, Kolodziej J, Tokhadze KG (1996) J Phys Chem 100:11610
27. Barnes AJ, Lasson E, Nielsen CJ (1994) J Mol Struct 322:165
28. Mielke Z, Talik T, Tokhadze KG (1999) J Mol Struct 484:207