Molecular mechanics simulations of lattice dynamical properties of the spin crossover complex [Fe(pyrazine)][Ni(CN)4]

被引：7

作者：

Mi, Shiteng ^{[1
,2
]}

Fahs, Alaa ^{[1
,2
]}

Molnar, Mabor ^{[1
,2
]}

Nicolazzi, William ^{[1
,2
]}

Bousseksou, Azzedine ^{[1
,2
]}

机构：

[1] CNRS, LCC, 205 route Narbonne, F-31077 Toulouse, France

[2] Univ Toulouse, 205 Route Narbonne, F-31077 Toulouse, France

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 811卷

基金：

欧洲研究理事会;

关键词：

METAL-ORGANIC FRAMEWORK; COORDINATION POLYMERS; VIBRATIONAL CONTRIBUTIONS; THIN-FILMS; ENTROPY; COOPERATIVITY; SPECTROSCOPY; STATES; NI;

D O I：

10.1016/j.cplett.2022.140232

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An empirical molecular mechanics force field has been built for the [Fe(pyrazine)][Ni(CN)4] spin crossover complex using Raman spectroscopic and nuclear inelastic scattering data. Based on this force field, molecular dynamics simulations were conducted to investigate the lattice dynamical properties of the complex in the high -spin and low-spin states. The extracted thermodynamic and mechanical parameters match well with the corresponding experimental data. Most importantly, the force field can successfully reproduce the low-frequency acoustic part of the partial densities of vibrational states, which is vital for the understanding the ther-modynamic analysis of the spin crossover phenomenon in crystalline solids and which would be difficult to tackle by quantum mechanical methods.

引用

页数：6

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