DFT characterization of the first step of methyl acrylate polymerization: Performance of modern functionals in the complete basis limit

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Atıf İçin Kopyala

YAVUZ İ., ÇİFTÇİOĞLU G. A.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, cilt.978, ss.88-97, 2011 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 978
• Basım Tarihi: 2011
• Doi Numarası: 10.1016/j.comptc.2011.09.043
• Dergi Adı: COMPUTATIONAL AND THEORETICAL CHEMISTRY
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.88-97
• Marmara Üniversitesi Adresli: Evet

Özet

We obtain values of the reaction barrier for the reaction of methyl acrylate CH2=CHCOOCH3 (MA) with the radical CH3CHCOOCH3 (HMA(center dot)) by density functional theory (DFT) using a variety of functionals and basis sets. Structures for the reactants and the transition state are optimized in B3LYP/cc-pVTZ. We extrapolate energies for these structures to the complete basis set (CBS) limit for each of the functionals B3LYP, PBE, TPSS, BMK, HSE2PBE, mPW1PW91. B97-1, wB97-XD, and M06-2X. The extrapolation follows the energies obtained by the basis sets cc-pVnZ with n = 2, 3, and 4. The estimate of the barrier height is sensitive to the basis and the choice of functional.