Carmona-Espindola, Javier published the artcileConstrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids, Computed Properties of 123-39-7, the main research area is constrained dipole moment DFT charge distribution force field fluid; MD MM simulation constrained dipole moment DFT mol fluid.
A new procedure, based on electronic structure calculations that only requires a dipole moment value for a given mol. as input and, from which the charges for all the atoms in it are uniquely determined, is developed and applied to the study of mol. fluids with classical dynamics. The dipole moment value considered for the isolated mol. is the one that reproduces the dielec. constant of its corresponding fluid. Following previous work, the Lennard-Jones parameters are determined to reproduce the liquid d. and the surface tension at the liquid-vapor interface. The force field thus obtained leads to a reasonable description of several properties such as heats of vaporization, self-diffusion coefficients, shear viscosities, isothermal compressibilities, and volumetric expansion coefficients of pure substances. (c) 2020 American Institute of Physics.
Journal of Chemical Physics published new progress about Atomic charge. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics