Insights into the Mechanism of Ground and Excited State Double Proton Transfer Reaction in Formic Acid Dimer

被引：19

作者：

Giri, Santanab ^{[1
]}

Parida, Rakesh ^{[1
]}

Jana, Madhurima ^{[1
]}

Gutierrez-Oliva, Soledad ^{[2
]}

Toro-Labbe, Alejandro ^{[2
]}

机构：

[1] Natl Inst Technol, Dept Chem, Rourkela 769008, Orissa, India

[2] Pontificia Univ Catolica Chile, Fac Quim, Lab Quim Teor Computac QTC, Casilla 306,Correo 22, Santiago, Chile

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 121卷 / 49期

关键词：

REACTION ELECTRONIC FLUX; DENSITY-FUNCTIONAL-APPROACH; REACTION FORCE; CHEMICAL-REACTIVITY; HYDROGEN-TRANSFER; ENERGY; PATH; DECOMPOSITION; PERSPECTIVES; ACTIVATION;

D O I：

10.1021/acs.jpca.7b09819

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mechanism of ground and excited state double proton transfer reaction in formic acid dimer has been analyzed with the help of reaction force and the reaction electronic flux. The separation of reaction electronic flux in terms of electronic activity and reactivity, NBO, and dual descriptor lends additional support for the mechanism. Interestingly we found that the ground state double proton transfer mechanism is concerted synchronic, whereas the excited state double proton transfer is concerted asynchronic in nature.

引用

页码：9531 / 9543

页数：13

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