Structural and electronic properties of pyrene-based carboranes: A density functional theory study

The structural, electronic, and vibrational properties of nano building blocks based on pyrenebased carboranes, Pyrene (C2BnHn+1)2 (n = 4-10), have been studied using density functional theory (DFT). Analysis of the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital indicates that the stabilities of Pyrene (C2BnHn+1)2 (n = 4-10) decrease in the following order: Pyrene (C2B4H52 > Pyrene (C2B5H6)2 > Pyrene (C2B8H9)2 > Pyrene (C2B7H8)2 > Pyrene (C2B10H11)2 > Pyrene (C2B6H7)2 > Pyrene (C2B9H10)2. Two-dimensional solids were designed using the most stable Pyrene (C2B4H5)2 molecules as building blocks. The infrared spectra of the pyrene-based carboranes have also been discussed. © Copyright 2016 American Scientific Publishers All rights reserved.