Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations

被引：3

作者：

Ribeiro-Claro P.J.A. ^{[1
]}

Vaz P.D. ^{[1
,2
]}

Nolasco M.M. ^{[1
]}

Araujo C.F. ^{[1
]}

Gil F.P.S.C. ^{[3
,4
]}

Amado A.M. ^{[4
]}

机构：

[1] CICECO, Departamento de Química, Universidade de Aveiro, Aveiro

[2] ISIS Neutron & Muon Source, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, Oxfordshire

[3] CFisUC, Department of Physics, University of Coimbra, Coimbra

[4] Química-Física Molecular, Departamento de Química, FCTUC, Universidade de Coimbra, Coimbra

来源：

Chemical Physics Letters: X | 2019年 / 2卷

关键词：

Crystal structure - Neutron scattering;

D O I：

10.1016/j.cpletx.2019.100006

中图分类号：

学科分类号：

摘要：

A thorough vibrational portrait of 4-fluorobenzaldehyde is presented, covering Infrared (Mid- and Far-), Raman and Inelastic Neutron Scattering (INS) spectra. Periodic DFT calculations (CASTEP) of a model 4FB crystal proved useful for vibrational assignment, yielding estimates of experimental spectra with near one-to-one correspondence – including the correct estimation of overtone and combination modes. A striking similarity among the Far-IR spectrum of liquid 4FB and that estimated based on a periodic structure indicates that the solid-liquid transition induces soft structural changes which leave most vibrational modes unaffected – except for those directly involved in C–H…O bonding, where crystal field splitting is observed. © 2019 The Author(s)

引用

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