Study of the influence of functionalization on the reorganization energy of naphthalene using DFT

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• 作者：Rowa Oshi^a ; ^{rowa1990@ncr.gov.sd} ; Sahar Abdalla^b ; ^{sahar.abdalla@uofk.edu} ; Michael Springborg^c ; ^d ; ^{m.springborg@mx.uni-saarland.de}
• 关键词：Reorganization energy ; Density functional theory ; Functionalization ; Naphthalene derivatives
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：209-215
• 全文大小：698 K
• 卷排序：1099

文摘

The functionalized naphthalene is superior compared to naphthalene. The increase of the reorganization energies as a result of functionalization is due to the contributions of CR bonds (R = F, Cl, NO2, CN, and/or N). Functionalization of naphthalene by NO2-group leads to an enhancement of the conductivity properties.