TY - JOUR
T1 - Intramolecular Torque Study of a Molecular Rotation Stimulated by Electron Injection and Extraction
AU - Chen, Lei
AU - Qi, Fei
AU - Jitapunkul, Kulpavee
AU - Zhao, Yanling
AU - Zhang, Ruiqin
AU - Van Hove, Michel A.
N1 - Funding Information:
This work was supported by the Collaborative Research Fund of Hong Kong Research Grants Council (Project No. C2014-15G), and the National Natural Science Foundation of China (Project No. 21703190). The Institute of Computational and Theoretical Studies (ICTS) at HKBU is supported by the Institute of Creativity, which is sponsored by Hung Hin Shiu Charitable Foundation. We acknowledge the High Performance Cluster Computing Centre in Hong Kong Baptist University, which receives funding from the RGC, and UGC of Hong Kong and Hong Kong Baptist University for providing the computational resource.
PY - 2018/9/27
Y1 - 2018/9/27
N2 - Rotation-inducing torque based on interatomic forces is a true indicator of internal molecular rotations. We use the induced intramolecular torque to study the underlying rotational mechanism stimulated by an electron injection or extraction for the rotor molecule 9-(2,4,7-trimethyl-2,3-dihydro-1H-inden-1-ylidene)-9H-fluorene, which consists of a "rotator" fragment and a "stator" fragment. The results show that the charged molecule in a quartet spin state can rotate internally, while that in the doublet state cannot. The torque on the rotator in the quartet state always maintains unidirectional rotation. In addition, the attachment/extraction of an electron leads to the reduction of the rotational energy barrier by about 18 kcal/mol, facilitating a more favorable molecular rotation than in the neutral singlet state. Our finding provides a molecular-level understanding of various transformation pathways for experimental designs and further demonstrates the effectiveness of the torque approach.
AB - Rotation-inducing torque based on interatomic forces is a true indicator of internal molecular rotations. We use the induced intramolecular torque to study the underlying rotational mechanism stimulated by an electron injection or extraction for the rotor molecule 9-(2,4,7-trimethyl-2,3-dihydro-1H-inden-1-ylidene)-9H-fluorene, which consists of a "rotator" fragment and a "stator" fragment. The results show that the charged molecule in a quartet spin state can rotate internally, while that in the doublet state cannot. The torque on the rotator in the quartet state always maintains unidirectional rotation. In addition, the attachment/extraction of an electron leads to the reduction of the rotational energy barrier by about 18 kcal/mol, facilitating a more favorable molecular rotation than in the neutral singlet state. Our finding provides a molecular-level understanding of various transformation pathways for experimental designs and further demonstrates the effectiveness of the torque approach.
UR - http://www.scopus.com/inward/record.url?scp=85053689487&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.8b04368
DO - 10.1021/acs.jpca.8b04368
M3 - Journal article
C2 - 30192542
AN - SCOPUS:85053689487
SN - 1089-5639
VL - 122
SP - 7614
EP - 7619
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 38
ER -