Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

M. A.M. El-Mansy, D. Thanmayalaxmi, A. Suvitha, Herri Trilaksana

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

For ZDV crystal, a comparative theoretical & experimental XRD, FT(IR&Raman), (1H&13C) NMR analyses are briefly discussed. All computations performed by famed B3LYP@6-311G++(d,p) level via Gaussian (G09W) interface. The observed and estimated data exhibit great agreement, demonstrating the precision of the calculations level. Also, NBO manifests that highest σ→ σ and π→ π conjugations are specified via C 3 - C 4 → C 1 - O 29 with 21.53 , 136.03 KJ / mol , respectively. Subsequently, the mid σ→ σ and π→ π conjugations are attributed to C 8 - N 26 → N 27 - N 28 and N 27 - N 28 → N 27 - N 28 with 9 , 4 KJ / mol , respectively. In addition, ZDV has HOMO–LUMO offset (5.5 eV), which is the same as diamond band offset, and TDM (3.55 Debye). Obviously, ZDV may have refractivity & thermal conductivity as diamond but much softer. Finally, ZDV NLO response is magnificent (βZDV∼ 3060 βUrea) that made ZDV an exceptional nominee for forthcoming NLO period.

Original languageEnglish
Article number490
JournalOptical and Quantum Electronics
Volume55
Issue number6
DOIs
Publication statusPublished - Jun 2023

Keywords

  • (H & C) NMR
  • DFT
  • E
  • FT (IR & Raman), XRD
  • NBO
  • NLO
  • UV absorption
  • Zidovudine (ZDV)

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