Halogen bond symmetry

Dnr:

SNIC 2017/3-10

Type:

SNAC Small

Principal Investigator:

Mate Erdelyi

Affiliation:

Göteborgs universitet

Start Date:

2017-02-01

End Date:

2018-02-01

Primary Classification:

10405: Organisk kemi

Webpage:

http://halogenbond.weebly.com/

Allocation

Abstract

Subprojects aiming a better understanding of the behavior of halogen bonding has been initiated four years ago. The simultaneous experimental and computational investigation of N-X-N-type halogen bonding systems was successful and resulted in publications in ChemComm 2012, 48, 1458, JACS 2012, 134, 5706, Cryst Eng Comm 2013, 15, 3087, Chem. Sci. 2014, 5, 3226-3233, Chem. Sci. 2015, 6, 3746-3756, J. Am. Chem. Soc. 2016, 138, 9853.We would now like to o contiunue our ongoing studies of the factors that affect halogen bond symmetry, such as coordination of counter ions, solvent polarity, alteration of electron density of the involved Lewis bases, etc. The project includes NMR measurements and DFT calculations using Gaussian. Geometry optimizations and potential energy scans are planned at this stage. The project is related to our previous work at hpc2n (HPC2N-2013-019 and HPCN-2014-2-21).