@article{
 title = {Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations},
 type = {article},
 year = {2017},
 keywords = {Aqueous Methylamine,FPMD,Hydrogen bond dynamics,Vibrational spectral diffusion,Wavelet analysis},
 volume = {2},
 id = {956297bc-f949-3341-ae06-54754ed628c5},
 created = {2021-05-25T16:11:35.677Z},
 file_attached = {false},
 profile_id = {d9e135e0-a972-3f6a-a369-7a3cf25480c9},
 last_modified = {2021-05-25T16:11:35.677Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {true},
 abstract = {We performed Car-Parrinello molecular dynamics (CPMD) simulations of deuterated aqueous solution of methylamine (MA) to investigate the structure, dynamics and time dependent vibrational spectra of water molecules in the first solvation shell. Our results show that the hydrogen bond of DOD…ND  is the dominant interaction between ND  and D O as compared to the D O…D N. The hydrogen bond involving DOD…ND  has longer lifetime (2.6 ps) than both D O…D N (1.1 ps) and water-water hydrogen bonds. The residence time of water molecule inside the first solvation shell of ND  is 5.72 ps. The vibrational spectral diffusion of water molecules in the first hydration shell of the amine nitrogen of methylamine proceeds with three time scales. A short-time relaxation originates from dynamics of amine-water hydrogen bonds without breaking (90 fs), and a slower relaxation (∼1.8 ps) is due to the breaking of amine-water hydrogen bonds. Another longer time constant (∼7 ps) is due to the escape dynamics of water molecules from the first hydration shell of the amine group. 2 2 2 2 2 2 2 2 2},
 bibtype = {article},
 author = {Biswas, S. and Mallik, B.S.},
 doi = {10.1002/slct.201601391},
 journal = {ChemistrySelect},
 number = {1}
}

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