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Volumn 112, Issue 9, 2008, Pages 1940-1945

Bonding rearrangements of hydrogen-bonded complexes involving alkynes

Author keywords

[No Author keywords available]

Indexed keywords

HIGH-ENERGY BARRIER; HYDROGEN-BONDED COMPLEXES;

EID: 41549158820     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076795e     Document Type: Article
Times cited : (9)

References (65)
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    • (a) Frisch, M. J.; Tracks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; 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.; Bakken, V.; 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, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
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    • The acetylene-ammonia pair has recently been a focus of detailed theoretical study as a prototypical example of the C-H⋯N hydrogen bond: (a) Hartmann, M, Radom, L. J. Phys. Chem. A 2000, 104, 968
    • The acetylene-ammonia pair has recently been a focus of detailed theoretical study as a prototypical example of the C-H⋯N hydrogen bond: (a) Hartmann, M.; Radom, L. J. Phys. Chem. A 2000, 104, 968.
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    • 2 + HF system was earlier studied in: (a) McDonald, S. A.; Johnson, G. L.; Keelan, B. W.; Andrews, L. J. Am. Chem. Soc. 1980, 102, 289.
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    • 2O was earlier studied in: (a) Del Bene, J. E. Chem. Phys. Lett. 1974, 24, 203.
    • 2O was earlier studied in: (a) Del Bene, J. E. Chem. Phys. Lett. 1974, 24, 203.
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    • 2O was earlier studied in: (a) Bauschlicher, C. W.; Ricca, A. J. Phys. Chem. A 2000, 104, 4581.
    • 2O was earlier studied in: (a) Bauschlicher, C. W.; Ricca, A. J. Phys. Chem. A 2000, 104, 4581.
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    • Some of the oddities of the FCCF system have been described in
    • (b) King, R. A.; Pettigrew, N. D.; Schaefer, H. F., III. J. Chem. Phys. 1997, 107, 8536. Some of the oddities of the FCCF system have been described in:
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    • King, R.A.1    Pettigrew, N.D.2    Schaefer III, H.F.3
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    • More complete descriptions of all stationary states identified on the various potential energy surfaces are described in Figures S1, S8 of the Supporting Information, which include IRC connections between them, as well as important geometrical and energetic parameters
    • More complete descriptions of all stationary states identified on the various potential energy surfaces are described in Figures S1 - S8 of the Supporting Information, which include IRC connections between them, as well as important geometrical and energetic parameters.
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    • 2O was previously studied in: Ding, Y. H.; Zhang, X.; Li, Z. S.; Huang, X. R.; Sun, C. C. J. Phys. Chem. A 2001, 105, 8206.
    • 2O was previously studied in: Ding, Y. H.; Zhang, X.; Li, Z. S.; Huang, X. R.; Sun, C. C. J. Phys. Chem. A 2001, 105, 8206.
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    • The lifetime T of the H-bonded metastable complex is estimated within the transition state theory for the rate constant27 where the transition probability is approximated by 1 and the nuclear tunneling factor is assumed equal to 1. For instance, τ[FCCF⋯OH2, 330 h, τ[CCH⋯OH2, 2.4 h, and τ[CCH⋯(OH 2)2] < 1 h
    • 2] < 1 h.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.