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Volumn 821, Issue 1-3, 2007, Pages 71-81

Effects of fluorine-substitution on the molecular properties of dimethyl ethers: A theoretical investigation

Author keywords

B3LYP 6 311++G(d,p) calculations; Conformation; Fluorinated dimethyl ethers; Protonation and deprotonation enthalpies

Indexed keywords


EID: 34748831205     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.06.023     Document Type: Article
Times cited : (15)

References (50)
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    • and references therein
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  • 23
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    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, S.S. Iyengar, J. Tomasi, V. Barone, C.B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratman, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y.Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzales, J.A. Pople, Gaussian 03, revision B. 03; Gaussian Inc., Pittsburgh, PA, 2004.
  • 43
    • 0006937994 scopus 로고    scopus 로고
    • -1, giving an average scale factor of 0.938. The scale factor extracted from our B3LYP calculations is 0.975, in much better agreement with the experiments.
    • -1, giving an average scale factor of 0.938. The scale factor extracted from our B3LYP calculations is 0.975, in much better agreement with the experiments.
    • (1996) Spectrochim. Acta , vol.52 A , pp. 445
    • Mc Kean, D.C.1    Kindness, A.2    Wilkie, N.3    Murphy, W.F.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.