An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

@article{Sajid2017AnAC,
  title={An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.},
  author={Hasnain Sajid and Tariq Mahmood and Khurshid Ayub},
  journal={Journal of molecular modeling},
  year={2017},
  volume={23 10},
  pages={295}
}
An accurate comparison of the interaction of furan, pyrrole, and thiophene with different gaseous analytes is vital not only for understanding the sensing mechanism of corresponding polymers but also for rational design of new materials. In the present study, DFT calculations at (M05-2X/Aug-cc-PVDZ) have been performed to investigate the interaction… CONTINUE READING