A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules


Sütay B., Yurtsever M., Yurtsever E.

International Journal of Quantum Chemistry, cilt.116, sa.9, ss.702-709, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 116 Sayı: 9
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1002/qua.25091
  • Dergi Adı: International Journal of Quantum Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.702-709
  • Anahtar Kelimeler: dihalogens, halogen bonding, noncovalent interactions, post-HF methods, pyrene
  • İstanbul Teknik Üniversitesi Adresli: Evet

Özet

© 2016 Wiley Periodicals, Inc.We present a detailed SCS-MP2 study on the potential energy curves (PEC) for interactions between diatomic halogen molecules and pyrene. BSSE corrected CCSD[T] energies at equilibrium distances are computed and compared to CCSD(T) energies. The most stable conformation of these weakly bound van der Waals complexes is almost linear in the perpendicular direction to the pyrene plane. The complexes of highly polarizable bromine and iodine molecules with pyrene are very stable and they carry rather large number of vibrational states. Despite its small size, F2 also forms strong halogen bonding similar to Br2 and I2. The interaction between Cl2 and pyrene is the weakest and it is attributed to the highest polarizability/molar mass ratio of chlorine among the others. I2-pyrene is found to be the most stable complex due to the strongest mutual polarization effects and is carrying more than 60 vibrational states. Due to the rather large number of electrons in some complexes, the relativistic corrections are also considered.