Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water-ammonia: Microsolvated dynamics simulation

Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water-ammonia: Microsolvated dynamics simulation

© 2014 Taylor and Francis. Dynamics simulations of excited-state multiple proton transfer (ESMPT) reactions in 7-azaindole (7AI) with ammonia, mixed water-ammonia, and water molecules were investigated by quantum dynamics simulations in the first-excited state using RI-ADC(2)/SVP-SV(P) in the gas ph...

Saved in:

書目詳細資料
Main Authors:	Khanittha Kerdpol, Rathawat Daengngern, Nawee Kungwan
格式:	雜誌
出版:	2018
主題:	Chemical Engineering Chemistry Computer Science Materials Science Mathematics Physics and Astronomy
在線閱讀:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84954028112&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/54244
標簽:	添加標簽沒有標簽, 成為第一個標記此記錄!

相似書籍

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: Kerdpol,K., et al.
出版: (2015)

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)

Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
由: Daengngern R., et al.
出版: (2014)

Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol
由: Daengngern R., et al.
出版: (2014)

Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h<inf>2</inf>o)<inf>1-5</inf> clusters in the gas phase
由: Nawee Kungwan, et al.
出版: (2018)

Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h<inf>2</inf>o)<inf>1-5</inf> clusters in the gas phase
由: Nawee Kungwan, et al.
出版: (2018)

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)

Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water
由: Khanittha Kerdpol, 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)

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)<inf>n</inf>(n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation
由: Rathawat Daengngern, et al.
出版: (2018)

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
由: Nawee Kungwan, et al.
出版: (2018)

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
由: Nawee Kungwan, et al.
出版: (2018)

Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase
由: Kungwan N., et al.
出版: (2014)

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)

Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives
由: Warinthon Chansen, et al.
出版: (2018)

Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives
由: Warinthon Chansen, et al.
出版: (2018)

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation
由: Daengngern R., et al.
出版: (2014)

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation
由: Daengngern R., et al.
出版: (2014)

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH) n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation
由: Daengngern R., et al.
出版: (2014)

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)

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)

Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water
由: Kerdpol K., et al.
出版: (2017)

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)

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)

Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer
由: Rathawat Daengngern, et al.
出版: (2018)

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)

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)

Thermodynamic modeling of an ammonia-water absorption chiller
由: Chua, H.T., et al.
出版: (2014)

THERMODYNAMIC MODELING OF AN AMMONIA-WATER ABSORPTION CHILLER
由: TOH HUN KHIM
出版: (2019)

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 study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives
由: Chansen W., et al.
出版: (2017)

Ammonia as a respiratory gas in water and air-breathing fishes
由: Randall, D.J., et al.
出版: (2014)