Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: a theoretical study including environment polarization effect

Santos, Orlei Luiz dos; Sabino, Jose Ricardo; Georg, Herbert de Castro; Fonseca, Tertius Lima da; Castro, Marcos Antonio de

Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: a theoretical study including environment polarization effect

Data

2017

Autores

Santos, Orlei Luiz dos

Sabino, Jose Ricardo

Georg, Herbert de Castro

Fonseca, Tertius Lima da

Castro, Marcos Antonio de

Resumo

The dipole moment, linear polarizability and first hyperpolarizability of the 3-methyl-4-nitropyridine-1- oxyde (POM) molecules in solid phase were determined by applying iteratively a supermolecule approach in combination with an electrostatic embedding scheme, in which the surrounding molecules are represented by point charges. It is found that the electrostatic interactions with the surrounding molecules lead to a quasi-vanishing molecular dipole moment for the unit cell, in concordance with the experiment. The environment polarization effect is mild for the linear polarizability but it can be marked for the first hyperpolarizability

Citação

SANTOS, O. L. et al. Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: a theoretical study including environment polarization effect. Chemical Physics Letters, Amsterdam, v. 669, p. 176-180, 2017. DOI: 10.1016/j.cplett.2016.12.042. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261416309964. Acesso em: 22 jan. 2024.