Solvent dependence of double proton transfer in the formic acid-formamidine complex: Path integral molecular dynamics investigation

• Main Authors: Nawee Kungwan, Chanisorn Ngaojampa, Yudai Ogata, Tsutomu Kawatsu, Yuki Oba, Yukio Kawashima, Masanori Tachikawa
• Format: Journal
• Published: 2018
• Subjects: Chemistry
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85032703196&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/57008
• Institution: Chiang Mai University

© 2017 American Chemical Society. Solvent dependence of double proton transfer in the formic acid-formamidine (FA-FN) complex at room temperature was investigated by means of ab initio path integral molecular dynamics (AIPIMD) simulation with taking nuclear quantum and thermal effects into account....