Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the UK

TY - JOUR

T1 - Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction

T2 - A New Lease of Life for the Only Gas Electron Diffractometer in the UK

AU - Rankine, Conor D

AU - Nunes, João Pedro F

AU - Feixas, Tomas W B Lock

AU - Young, Stuart

AU - Wann, Derek A

N1 - © 2018 American Chemical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details Funding Information: The research described in this article has been funded by the EPSRC, via a fellowship for D.A.W. (EP/I004122) and a studentship for C.D.R. (EP/1651146), by the University of York via the studentship of J.P.F.N., and by the Wild Fund Scholarship awarded to T.W.B.L.F.. All data created during this research are available by request from the University of York Data Catalogue (DOI: 10.15124/787c110d-2093-47c9-aefb-7e7d2f57c53a). We thank the staff at the York Advanced Research Computing Cluster (YARCC) for allowing us access to their computational resources. We extend our thanks to the staff at the Mechanical Workshop and Electronics Workshop in the Department of Chemistry at University of York, especially Dr. Chris Rhodes (Electronics Workshop) and Stuart Murray (Mechanical Workshop), who have spent countless hours troubleshooting the GED instrument described in this article and modernizing much of the outdated technology. D.A.W. further thanks Profs. David Rice and Elizabeth Page for useful discussions. Publisher Copyright: Copyright © 2018 American Chemical Society.

PY - 2018/6/28

Y1 - 2018/6/28

N2 - The continued demand for gas-phase molecular structures has led to the recommissioning of a gas electron diffractometer, formerly housed at the University of Reading. The gas electron diffractometer, now the only one of its kind in the U.K., is currently housed at the University of York, where it is now used routinely to determine directly structures of isolated molecules in the gas phase. The instrument has been fitted with an air-heated nozzle assembly to increase the range of molecules accessible to study in the gas phase; the efficacy of this assembly is demonstrated in this article via the determination of the gas-phase structure of 4-(dimethylamino)benzonitrile (DMABN) at high temperature. A series of complementary theoretical calculations using the B2PLYP DFT functional of Grimme et al. with correlation-consistent basis sets of double, triple, and quadruple-ζ quality are also presented. The agreement between the experimental and theoretical structural parameters attests to the accuracy of the applied theoretical calculations and of our gas-phase structural solution.

AB - The continued demand for gas-phase molecular structures has led to the recommissioning of a gas electron diffractometer, formerly housed at the University of Reading. The gas electron diffractometer, now the only one of its kind in the U.K., is currently housed at the University of York, where it is now used routinely to determine directly structures of isolated molecules in the gas phase. The instrument has been fitted with an air-heated nozzle assembly to increase the range of molecules accessible to study in the gas phase; the efficacy of this assembly is demonstrated in this article via the determination of the gas-phase structure of 4-(dimethylamino)benzonitrile (DMABN) at high temperature. A series of complementary theoretical calculations using the B2PLYP DFT functional of Grimme et al. with correlation-consistent basis sets of double, triple, and quadruple-ζ quality are also presented. The agreement between the experimental and theoretical structural parameters attests to the accuracy of the applied theoretical calculations and of our gas-phase structural solution.

KW - Journal Article

UR - http://www.scopus.com/inward/record.url?scp=85048228305&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.8b03613

DO - 10.1021/acs.jpca.8b03613

M3 - Article

C2 - 29870255

SN - 1089-5639

VL - 122

SP - 5656

EP - 5665

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 25

ER -