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

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

© 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....

Saved in:

書目詳細資料
Main Authors:	Nawee Kungwan, Chanisorn Ngaojampa, Yudai Ogata, Tsutomu Kawatsu, Yuki Oba, Yukio Kawashima, Masanori Tachikawa
格式:	雜誌
出版:	2018
主題:	Chemistry
在線閱讀:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85032703196&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57008
標簽:	添加標簽沒有標簽, 成為第一個標記此記錄!
機構:	Chiang Mai University

相似書籍

Solvent dependence of double proton transfer in the formic acid-formamidine complex: Path integral molecular dynamics investigation
由: Nawee Kungwan, et al.
出版: (2018)

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations
由: Chanisorn Ngaojampa, et al.
出版: (2018)

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations
由: Chanisorn Ngaojampa, et al.
出版: (2018)

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations
由: Ngaojampa C., et al.
出版: (2017)

Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations
由: Rathawat Daengngern, et al.
出版: (2020)

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
由: Nawee Kungwan, et al.
出版: (2018)

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
由: Nawee Kungwan, et al.
出版: (2018)

Effect of number and different types of proton donors on excited-state intramolecular single and double proton transfer in bipyridine derivatives: Theoretical insights
由: Komsun Chaihan, et al.
出版: (2020)

Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole
由: Chanatkran Prommin, et al.
出版: (2018)

Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole
由: Chanatkran Prommin, et al.
出版: (2018)

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
由: Rachel Crespo-Otero, et al.
出版: (2018)

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
由: Rachel Crespo-Otero, et al.
出版: (2018)

Heteroatom effect on photophysical properties of 2-(2′-hydroxyphenyl)benzimidazole and its derivatives as fluorescent dyes: A TD-DFT study
由: Natthaporn Manojai, et al.
出版: (2018)

TD-DFT Study of Absorption and Emission Spectra of 2-(2′-Aminophenyl)benzothiazole Derivatives in Water
由: Natthaporn Manojai, et al.
出版: (2018)

TD-DFT Study of Absorption and Emission Spectra of 2-(2′-Aminophenyl)benzothiazole Derivatives in Water
由: Natthaporn Manojai, et al.
出版: (2018)

Heteroatom effect on photophysical properties of 2-(2′-hydroxyphenyl)benzimidazole and its derivatives as fluorescent dyes: A TD-DFT study
由: Natthaporn Manojai, et al.
出版: (2018)

The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study
由: Rusrina Salaeh, et al.
出版: (2018)

Effect of Solvent, Role of Formic Acid and Rh/C Catalyst for the Efficient Liquefaction of Lignin
由: Babasaheb M. Matsagar, et al.
出版: (2020)

Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole
由: Prommin C., et al.
出版: (2017)

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
由: Kungwan N., et al.
出版: (2014)

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
由: Kungwan,N., et al.
出版: (2015)

Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulation
由: Rathawat Daengngern, et al.
出版: (2019)

Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
由: Rathawat Daengngern, et al.
出版: (2018)

Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
由: Rathawat Daengngern, et al.
出版: (2018)

CONVERSION OF SORBITOL TO BIOHYDROCARBON: REDUCTION OF IODINE-FORMIC ACID IN DMSO AND HYDROGENATION BY FORMIC-DERIVATIVES
由: Nazwa Nur Fatihah, Amanda

Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic study
由: Chanatkran Prommin, et al.
出版: (2020)

Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water-ammonia: Microsolvated dynamics simulation
由: Khanittha Kerdpol, et al.
出版: (2018)

Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water-ammonia: Microsolvated dynamics simulation
由: Khanittha Kerdpol, et al.
出版: (2018)

Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect
由: Rathawat Daengngern, et al.
出版: (2018)

Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect
由: Rathawat Daengngern, et al.
出版: (2018)

GLUCOSE OXIDATION TO FORMIC ACID
由: Chaerusani, Virdi

Glucose Oxidation to Formic Acid
由: Chaerusani, Virdi

Glucose Oxidation to Formic Acid
由: Farras, Fardhanisa

Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: Theoretical insights
由: Narissa Kanlayakan, et al.
出版: (2018)

Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: Theoretical insights
由: Narissa Kanlayakan, et al.
出版: (2018)

Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol
由: Rathawat Daengngern, et al.
出版: (2018)

Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol
由: Rathawat Daengngern, et al.
出版: (2018)

DESIGN, OPTIMIZATION AND RETROFIT OF THE FORMIC ACID PROCESS
由: SERGIO JOSE RODRIGUES DA CUNHA
出版: (2019)

CO2 PHOTOREDUCTION TO PRODUCE FORMIC ACID
由: Andrian, Bernard

PRODUCTION OF FORMIC ACID THROUGH AUTOXIDATION OF GLUCOSE
由: Detriani, Melyana