TY - JOUR
T1 - A random rotor molecule
T2 - Vibrational analysis and molecular dynamics simulations
AU - Li, Yu
AU - Zhang, Rui-Qin
AU - Shi, Xing-Qiang
AU - Lin, Zijing
AU - Van Hove, Michel A.
N1 - Funding Information:
The work described in this paper is supported by grants from the Research Grants Council of Hong Kong SAR [Project Nos. CityU 103511 and CityU6/CRF/08], the National Basic Research Program of China (Program No. 973, Grant No. 2012CB215405), and the National Science Foundation of China (Grant No. 11074233), and by the High Performance Cluster Computing Centre, Hong Kong Baptist University, which receives funding from Research Grant Council, University Grant Committee of the HKSAR and Hong Kong Baptist University. Y.L. thanks Dr. S. Li for helpful discussion.
PY - 2012/12/21
Y1 - 2012/12/21
N2 - Molecular structures that permit intramolecular rotational motion have the potential to function as molecular rotors. We have employed density functional theory and vibrational frequency analysis to study the characteristic structure and vibrational behavior of the molecule (4′,4″″- (bicyclo2,2,2 octane-1,4-diyldi-4,1-phenylene)-bis-2,2′:6′,2′- terpyridine. IR active vibrational modes were found that favor intramolecular rotation. To demonstrate the rotor behavior of the isolated single molecule, ab initio molecular dynamics simulations at various temperatures were carried out. This molecular rotor is expected to be thermally triggered via excitation of specific vibrational modes, which implies randomness in its direction of rotation.
AB - Molecular structures that permit intramolecular rotational motion have the potential to function as molecular rotors. We have employed density functional theory and vibrational frequency analysis to study the characteristic structure and vibrational behavior of the molecule (4′,4″″- (bicyclo2,2,2 octane-1,4-diyldi-4,1-phenylene)-bis-2,2′:6′,2′- terpyridine. IR active vibrational modes were found that favor intramolecular rotation. To demonstrate the rotor behavior of the isolated single molecule, ab initio molecular dynamics simulations at various temperatures were carried out. This molecular rotor is expected to be thermally triggered via excitation of specific vibrational modes, which implies randomness in its direction of rotation.
UR - http://www.scopus.com/inward/record.url?scp=84871996609&partnerID=8YFLogxK
U2 - 10.1063/1.4769779
DO - 10.1063/1.4769779
M3 - Journal article
AN - SCOPUS:84871996609
SN - 0021-9606
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 23
M1 - 234302
ER -