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Issue 15, 2017
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Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

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Abstract

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations. Along with the dynamical properties, various equilibrium properties such as radial distribution function, spatial distribution function, combined radial and angular distribution functions and hydrogen bonding were also calculated. The instantaneous stretching frequencies of amine groups were obtained by wavelet transform of the trajectory obtained from FPMD simulations. The frequency–structure correlation reveals that the amine stretching frequency is weakly correlated with the nearest nitrogen–deuterium distance. The frequency–frequency correlation function has a short time scale of around 110 fs and a longer time scale of about 1.15 ps. It was found that the short time scale originates from the underdamped motion of intact hydrogen bonds of MA pairs. However, the long time scale of the vibrational spectral diffusion of N–D modes is determined by the overall dynamics of hydrogen bonds as well as the dangling ND groups and the inertial rotation of the amine group of the molecule.

Graphical abstract: Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

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Publication details

The article was received on 19 Jan 2017, accepted on 16 Mar 2017 and first published on 16 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00412E
Citation: Phys. Chem. Chem. Phys., 2017,19, 9912-9922
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    Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

    S. Biswas and B. S. Mallik, Phys. Chem. Chem. Phys., 2017, 19, 9912
    DOI: 10.1039/C7CP00412E

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