TY - JOUR
AU1 - Roman, M.
AU2 - Dunn, A.
AU3 - Taj, S.
AU4 - Keolopile, Z. G.
AU5 - Rosu-Finsen, A.
AU6 - Gutowski, M.
AU7 - McCoustra, M. R. S.
AU8 - Cassidy, A. M.
AU9 - Field, D.
AB - Spontaneous orientation of molecular dipoles has been observed to produce bulk electric fields, termed ‘spontelectric’ fields, in a broad variety of molecular solid thin films formed by condensation from the gas phase. Such spontelectric fields are found in cis-methyl formate (cis-MF) and the present work combines observation of these fields with high quality ab initio studies of cis-MF monomers and dimers. This enables a prediction of the structural motif within the unit cell of the crystalline phase of solid cis-MF, showing it to be a non-polar dimer. Dimer formation at deposition temperatures of >90 K is therefore cited to contribute to the observed collapse of the spontelectric field at these temperatures. This is the first time that such a structural prediction has been made using observations of spontelectric behaviour as a key indicator.
TI - Assigning a structural motif using spontaneous molecular dipole orientation in thin films
JF - Physical Chemistry Chemical Physics
DO - 10.1039/c8cp06010j
DA - 2018-11-28
UR - https://www.deepdyve.com/lp/royal-society-of-chemistry/assigning-a-structural-motif-using-spontaneous-molecular-dipole-VTy0Pq99jj
SP - 29038
EP - 29044
VL - 20
IS - 46
DP - DeepDyve
ER -