A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative

Vennila P., Govindaraju M., Venkatesh G., Kamal C., Mary Y. S., Panicker C. Y., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1151, ss.245-255, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1151
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.molstruc.2017.09.049
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.245-255
  • Anahtar Kelimeler: Vibrational spectroscopy, Molecular geometry, Physic-chemical parameters, Nonlinear optical, Molecular dynamics simulations, LOCAL IONIZATION ENERGIES, DENSITY-FUNCTIONAL THEORY, FT-IR, MOLECULAR-STRUCTURE, HOMO-LUMO, ABSOLUTE ELECTRONEGATIVITY, EFFICIENT OPTIMIZATION, DFT CALCULATIONS, FORCE-FIELD, NMR
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-dichlorobenzene (BDB) molecule has been carried out and they have been duly compared with standard values in order to produce the reliability of the results. Results of DFT analysis carried out using B3LYP functional with 6-31 + G/6-311++G (d,p) basis set revealed that BDB has higher electronic density. The molecular geometry,C-13 & H-1 Nuclear Magnetic Resonance (NMR), Natural Bond Orbital (NBO) and Natural Atomic Charge analyses have been obtained by OFT calculations. Nonlinear optical (NLO) properties, quantum chemical descriptors and first order hyperpolarizability have been calculated. In addition, Local reactivity properties reflected through average local ionization energies (ALIE), Fukui functions and bond dissociation energies have also been investigated. Besides investigation of docking properties, molecular dynamics simulations were also taken in account with a view to identify atoms that have relatively important interactions with water molecules. The title compound forms a stable complex with isopentenylpyrophosphate transferase with a binding affinity value as -4.6 kCal./Mol. and shows inhibitory activity against isopentenylpyrophosphate transferase. (C) 2017 Published by Elsevier B.V.