Role of gold nanocolloids on the photostability of 2-hydroxy-5-methyl benzaldehyde molecule and evidence of excited state intramolecular proton transfer process aided by DFT, non-adiabatic Ab Initio molecular dynamics simulations

2017 ◽  
Vol 188 ◽  
pp. 378-387 ◽  
Author(s):  
Gopa Dutta Pal ◽  
Bipan Dutta ◽  
Tapan Ganguly ◽  
Joydeep Chowdhury
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Transfer Process ◽  
Intramolecular Proton Transfer ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Proton Transfer Process

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Organic Lasers Harnessing Excited State Intramolecular Proton Transfer Process

ACS Photonics ◽  
2020 ◽  
Vol 7 (6) ◽  
pp. 1355-1366
Author(s):  
Chang-Cun Yan ◽  
Xue-Dong Wang ◽  
Liang-Sheng Liao
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Process ◽  
Intramolecular Proton Transfer ◽  
Proton Transfer Process

Effects of different substituents of methyl 5-R-salicylates on the excited state intramolecular proton transfer process

2018 ◽  
Vol 20 (6) ◽  
pp. 4208-4215 ◽  
Author(s):  
Yongqing Li ◽  
Yanzhen Ma ◽  
Yunfan Yang ◽  
Wei Shi ◽  
Ruifang Lan ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Process ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Hydroxyl Group ◽  
Highly Sensitive ◽  
Proton Transfer Process

The proton transfer reaction in methyl 5-R-salicylate is found to be highly sensitive to the presence of specific substituents in resonance with the hydroxyl group, leading to different fluorescence behaviors of methyl 5-R-salicylate with different substituents.

scholarly journals Ultrafast Proton Transfer Reaction in Phenol–(Ammonia)n Clusters: An Ab-Initio Molecular Dynamics Investigation.

2021 ◽  
Author(s):  
Rakesh Pant ◽  
Reman Kumar Singh ◽  
G Naresh Patwari
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Transfer Process ◽  
Md Simulations ◽  
Proton Transfer Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Transfer Event ◽  
Rate Determining Step ◽  
Out Of Plane ◽  
Proton Transfer Process

The ability of phenol to transfer the proton to surrounding ammonia molecules in a phenol-(ammonia)n cluster will depend on the relative orientation of the ammonia molecules and a critical field of about 285 MV cm-1 is essential along the O–H bond for the transfer process. Ab-initio MD simulations reveal that for a spontaneous proton transfer process, the phenol molecule must be embedded in a cluster consisting of at least eight ammonia molecules, even though several local minima with proton transferred can be observed for clusters consisting of 5-7 ammonia molecules. Further, phenol solvated in large clusters of ammonia, the proton transfer is spontaneous with the proton transfer event being instantaneous (about 20-120 fs). These simulations indicate that the rate-determining step for the proton transfer process is the organization of the solvent around the OH group and the proton transfer process in phenol-(ammonia)n clusters follows a curvilinear path which includes the O–H bond elongation and out-of-plane movement of the proton and can be referred to as a “Bend-to-Break” process.

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