Theoretical study of the CH3⋯Y trifurcated blue-shifted hydrogen bonds

Acta Chimica Sinica

Volumn 65, Issue 24, 2007, Pages 2809-2816

  Li, An Yong ^a   Yan, Xiu Hua ^a   Wang, Su Wen ^a  

^a SOUTHWEST UNIVERSITY   (China)

Author keywords

Blue shifted H bond; CH3 Y bend hydrogen bond; Electron density topology; Natural bond orbital

Indexed keywords

EID: 83455193138     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (19)

1. Alfred K, Kryachko E. S. Chem. Phys. 2005, 310, 77.
2. Rutkowski K. S, Rodziewicz P, Melikova S. M, Herrebout W. A, van der Veken B. J, Koll A. Chem. Phys. 2005, 313, 225.
3. Li Q. Acta Chim. Sinica 2005, 63, 985 (in Chinese).
4. McDowell S. A. C. Chem. Phys. Lett. 2006, 424, 239.
5. Yang Y, Zhang W.-J, Pei S.-X. Sci. China, Ser. B 2006, 36, 218 (in Chinese).
6. Shi F.-Q, An J.-Y, Li W, Zhao S, Yu J.-Y. Acta Chim. Sinica 2004, 62, 1171 (in Chinese).
7. Li A. Y, Wang S.-W. J. Mol. Struct. (Theochem) 2007, 807, 191.
8. Hobza P, Havlas Z. Chem. Rev. 2000, 100, 4253.
9. Alabugin I. V, Manoharan M, Peabody S, Weinhold F. J. Am. Chem. Soc. 2003, 125, 5973.
10. Li A. Y. J. Chem. Phys. 2007, 126, 154102.
11. Li A. Y. J. Phys. Chem. A 2006, 110, 10805.
12. Boys S. F, Bernardi F. Mol. Phys. 1970, 19, 553.
13. Frisch M. J, Trucks G. W, Schlegel H. B, Scuseria G. E, Robb M. A, Cheeseman J. R, Montgomery J. A, Vreven T. Jr, Kudin K. N, Burant J. C, Millam J. M, Iyengar S. S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G. A, 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 J. E, Hratchian H. P, Cross J. B, Adamo C, Jaramillo J, Gomperts R, Stratmann R. E, Yazyev O, Austin A. J, Cammi R, Pomelli C, Ochterski J. W, Ayala P. Y, Morokuma K, Voth G. A, Salvador P, Dannenberg J. J, Zakrzewski V. G, Dapprich S, Daniels A. D, Strain M. C, Farkas O, Malick D. K, Rabuck A. D, Raghavachari K, Foresman J. B, Ortiz J. V, Cui Q, Baboul A. G, Clifford S, Cioslowski J, Stefanov B. B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R. L, Fox D. J, Keith T, Al-Laham M. A, Peng C. Y, Nanayakkara A, Challacombe M, Gill P. M. W, Johnson B, Chen W, Wong M. W, Gonzalez C, Pople J. A. Gaussian 03, Gaussian, Inc., Pittsburgh PA, 2003.
14. Reed A. E, Curtiss L. A, Weinhold F. Chem. Rev. 1988, 88, 899.
15. Bader R. W. F. Chem. Rev. 1991, 91, 893.
16. Hermansson K. J. Phys. Chem. A 2002, 106, 4695.
17. Koch U, Popelier P. L. A. J. Phys. Chem. 1995, 99, 9747.
18. Popelier P. L. A. J. Phys. Chem. A 1998, 102, 1873.
19. Bader R. F. W. Atoms in Molecules: a Quantum Theory, Claerndon Press, Oxford, 1990.